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ÎÒÓÃGAUSS03ËãÈÈÁ¦Ñ§²ÎÊýʱ¸Ä±äζȺó·¢ÏÖ½á¹ûûÓб仯£¬»¹ÊDZê¿öϵýá¹û£¬ºóÀ´ÓÃË®ÊÔÁËһϷ¢ÏÖ»¹ÊÇÕâÑù£¬»¹Çë¸ßÊÖÖ¸µãһϣ¡ÏÂÃæÊÇÎÒÓÃˮģÄâʱдµÄ¹Ø¼ü·¾¶ºÍ·Ö×ӽṹÐÅÏ¢£º ¹Ø¼ü·¾¶£º#P RHF/6-31G Opt Freq(readiso) Test ·Ö×ӽṹÐÅÏ¢£º O 0 0.082491 0.340512 0.000000 H 0 -0.749982 -0.140116 0.000000 H 0 0.744619 -0.356324 0.000000 400.0 3.0 16 1 1 ÎÒÒ²²»ÖªµÀΪʲô½á¹ûÊÇÕâÑù£¬ÎÒ¿´ÁËÏÂÊä³öÎļþ£¬ÓÐÈçÏÂÁ½¶Î£º ÔÚÎļþÆðʼ²¿·Ö¸ø³öµÄ¼ÆËãÐÅÏ¢£¬Ð´Ã÷ζÈÊÇ400K£¬Ñ¹Á¦ÊÇ3atm %Chk=check.chk Default route: MaxDisk=2000MB ----------------------------------- #P RHF/6-31G Opt Freq(readiso) Test ----------------------------------- 1/18=20,38=1,88=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,11=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,88=2/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,11=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,88=2/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Sat Nov 05 18:43:03 2011, MaxMem= 0 cpu: 1.0 (Enter C:\G03W\l101.exe) ---------- Untitled-1 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0 0.08249 0.34051 0. H 0 -0.74998 -0.14012 0. H 0 0.74462 -0.35632 0. Using temperature 400.000 Kelvin and pressure 3.000 atmospheres. µÚ¶þ¶ÎÊÇÈÈÁ¦Ñ§²ÎÊý½á¹ûÊä³ö²¿·Ö£¬ÓÖ±ä³ÉÁ˱ê¿ö,ÎÒʼÖÕÏë²»Ã÷°×Ôõô±ä³ÉÕâÑùÁË¡£¡£¡£ - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm.Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 18.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1.82375 4.43755 6.26130 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 47.49210 19.51838 13.83319 Rotational constants (GHZ): 989.57598 406.69750 288.23729 Zero-point vibrational energy 59041.6 (Joules/Mol) 14.11127 (Kcal/Mol) Vibrational temperatures: 2499.12 5738.59 5964.40 (Kelvin) Zero-point correction= 0.022488 (Hartree/Particle) Thermal correction to Energy= 0.025322 Thermal correction to Enthalpy= 0.026266 Thermal correction to Gibbs Free Energy= 0.004260 Sum of electronic and zero-point Energies= -75.962871 Sum of electronic and thermal Energies= -75.960037 Sum of electronic and thermal Enthalpies= -75.959093 Sum of electronic and thermal Free Energies= -75.981099 |
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