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¦¤E0 is the change in total energy between the products and the reactants at 0 K; ¦¤ZPE is the difference between the zero-point energies(ZPE)of the products and the reactants; and ¦¤HT is thermal correction from 0 to 298 K. ²»Çå³þµÄÊÇthermal correction from 0 to 298 K ¦¤HTµ½µ×ÔÚoutÎļþÖÐÖ¸µÄÊÇÄĸöÊý¾Ý£¿Çë´ó¼ÒÖ¸µ¼£¡ CH4µÄ¦¤HTΪ10.03kj/mol»òÕß0.00381Hartree ÎÒËù¼ÆËãËùµÃΪ ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 16.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 11.47155 11.47160 11.47168 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.55031 7.55028 7.55023 Rotational constants (GHZ): 157.32316 157.32255 157.32144 Zero-point vibrational energy 119386.1 (Joules/Mol) 28.53397 (Kcal/Mol) Vibrational temperatures: 2019.82 2019.92 2019.94 2304.23 2304.35 (Kelvin) 4380.18 4556.14 4556.52 4556.57 Zero-point correction= 0.045472 (Hartree/Particle) Thermal correction to Energy= 0.048333 Thermal correction to Enthalpy= 0.049277 Thermal correction to Gibbs Free Energy= 0.025803 Sum of electronic and zero-point Energies= -40.465171 Sum of electronic and thermal Energies= -40.462310 Sum of electronic and thermal Enthalpies= -40.461366 Sum of electronic and thermal Free Energies= -40.484840 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.329 6.380 49.405 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.261 Rotational 0.889 2.981 15.076 Vibrational 28.552 0.418 0.068 Q Log10(Q) Ln(Q) Total Bot 0.135377D-11 -11.868456 -27.328130 Total V=0 0.111446D+10 9.047063 20.831633 Vib (Bot) 0.121998D-20 -20.913647 -48.155453 Vib (V=0) 0.100432D+01 0.001872 0.004310 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.252295D+07 6.401908 14.740939 Rotational 0.439828D+03 2.643283 6.086384 ¸Ðлָ½Ì£¡ |
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zifeiyu1221(½ð±Ò+2): Èç¹ûÊÇÄÇÑùµÄ»°£¬ÎÒ¼ÆËãµÄC4H8ÓÖ²»¶ÔÁË£¬ÎÄÏ×ÉÏC4H8µÄ¦¤HTΪ0.11608Hartree£¬ÕâÊÇÔõô»ØÊ£¬ÇëÖ¸½Ì£¬Ð»Ð»£¡ Zero-point correction=0.111621 (Hartree/Particle) Thermal correction to Energy= 0.115139 Thermal correction to Enthalpy= 0.116083 Thermal correction to Gibbs Free Energy=0.085931 Sum of electronic and zero-point Energies=-157.060982 Sum of electronic and thermal Energies= -157.057464 Sum of electronic and thermal Enthalpies=-157.056520 Sum of electronic and thermal Free Energies=-157.086672 2011-12-02 09:45:47
zifeiyu1221: »ØÌûÖö¥ 2011-12-02 15:05:45
zifeiyu1221(½ð±Ò+3): ¸Ðлָ½Ì 2011-12-03 16:36:30
zifeiyu1221: »ØÌûÖö¥ 2011-12-02 15:05:45
zifeiyu1221(½ð±Ò+3): ¸Ðлָ½Ì 2011-12-03 16:36:30
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Zero-point correction= 0.045472 (Hartree/Particle) Thermal correction to Energy= 0.048333 Thermal correction to Enthalpy= 0.049277 0.00381 = 0.049277 - 0.045472 |
3Â¥2011-12-01 23:37:27
wangth0921
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zifeiyu1221: »ØÌûÖö¥ 2011-12-03 16:25:57
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Äã¿ÉÄÜÐèÒª¿´¿´GaussianÍøÕ¾ÉϵÄһƪWhite Paper£¬¡°Gaussian Thermochemistry¡±¡£Êµ¼ÊÉÏÊǼòµ¥µÄͳ¼ÆÈÈÁ¦Ñ§¼ÆËã¡£ ZPE = ZPE ZPE+E = ZPE + »ý·Ö(Cv*dT) ZPE+H = ZPE+E + RT ZPE+G = ZPE+H - T*S ²»Òª¹ÜÎÄÏ×ÉÏÔõô˵£¬Äã×Ô¼ºÃ÷°×ÔõôËã¾ÍÐÐÁË¡£ÎÄÏ׳ö´í»ò²»¹æ·¶µÄ°¸ÀýºÜ¶à¡£ |
4Â¥2011-12-02 17:37:02
beefly
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2Â¥2011-12-01 23:01:51
zifeiyu1221
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5Â¥2011-12-03 16:35:22
jianghuaiyu
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6Â¥2015-05-12 14:07:57













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