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[求助]
用SMD算溶剂下单点能，自由能应该用哪个
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我使用的是Gaussian 09，我在气相做了opt freq之后，取了优化后的结构（最后一个）做了溶剂中的单点能计算 输入文件我这样写的 %chk=smd-eigth.chk %mem=1200mb %nprocshared=8 #p b3lyp/gen scrf(solvent=1,4-dioxane,smd,dovacuum,externaliteration) nosymm Title Card Required 算完之后高斯的.log文件里能量有好几个，我该取哪个，然后和气相里的哪个数据加减，得到溶剂下的Gibbs自由能呢 以下是算溶剂下单点能的.log文件里的，我摘了几段 SCF Done: E(RB3LYP) = -756.550033126 A.U. after 14 cycles Convg = 0.5789D-08 -V/T = 2.0036 KE= 7.538468931103D+02 PE=-3.324979693767D+03 EE= 1.038308897138D+03 Leave Link 502 at Mon Oct 15 11:32:28 2012, MaxMem= 157286400 cpu: 589.7 (Enter /public1/Gauss09.A02/g09/l601.exe) (Enter /public1/Gauss09.A02/g09/l124.exe) SC-PCM: Using the SCF density. SC-PCM: The equilibrium contribution to the free energy is -0.005315010 a.u. SC-PCM: The total energy including the PCM contribution is -756.555051050 a.u. SC-PCM: Erms= 0.14603D-07 Emax= 0.60232D-07 Qconv= 0.10000D-06 SC-PCM: Convergence achieved in 5 iterations. SC-PCM: The reaction field is now self-consistent. Error on total polarization charges = 0.03473 -------------------------------------------------------------------- Self-consistent PCM results =========================== Total free energy in solution: - with all non electrostatic terms (a.u.) = -756.554983 -------------------------------------------------------------------- (Unpolarized solute)-Solvent (kcal/mol) = -2.98 (Polarized solute)-Solvent (kcal/mol) = -3.34 Solute polarization (kcal/mol) = 0.19 Total electrostatic (kcal/mol) = -3.15 -------------------------------------------------------------------- SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.04 (included in total energy above) Total non electrostatic (kcal/mol) = 0.04 DeltaG (solv) (kcal/mol) = -3.11 -------------------------------------------------------------------- Dipole moment (Debye): in vacuo : X= 0.5513 Y= 0.1401 Z= 0.0640 Tot= 0.5724 in solution : X= 0.6048 Y= 0.1194 Z= 0.0748 Tot= 0.6210 --------------------------------------------------------------------  帮帮忙吧 |
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7楼2012-10-22 18:34:15
感谢参与，应助指数 +1
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2楼2012-10-18 16:32:04
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气相里我只是做了opt和freq .log文件里有 SCF Done: E(RB3LYP) = -756.550033010 A.U. after 9 cycles Convg = 0.5311D-08 -V/T = 2.0036 KE= 7.538467221087D+02 PE=-3.324966663974D+03 EE= 1.038302468960D+03 Rotational temperatures (Kelvin) 0.06798 0.01256 0.01246 Rotational constants (GHZ): 1.41645 0.26171 0.25964 Zero-point vibrational energy 629099.4 (Joules/Mol) 150.35837 (Kcal/Mol) Zero-point correction= 0.239611 (Hartree/Particle) Thermal correction to Energy= 0.255306 Thermal correction to Enthalpy= 0.256250 Thermal correction to Gibbs Free Energy= 0.194049 Sum of electronic and zero-point Energies= -756.310422 Sum of electronic and thermal Energies= -756.294727 Sum of electronic and thermal Enthalpies= -756.293783 Sum of electronic and thermal Free Energies= -756.355984 气相里应该用哪个？是用0.194049吗？结果是-756.554983+0.194049 这样对吗？ |
3楼2012-10-19 10:39:39
emmaxue
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4楼2012-10-19 15:37:35
