Title: | /Anisole-alternative-TSs Na-anisol-BR2-2nd-prod_NEW-fix3-scan-ts2 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280975 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Mu, Manting |
Formula: | C35H71BN3O2Si3Na |
Calculation type: | Geometry optimization TS |
Method(s): | UwB97XD - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2746.41919601 | Eh |
X | Y | Z | Total |
---|---|---|---|
-9.3040 | 2.5630 | -0.9009 | 9.6925 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-293.9160 | -305.6096 | -287.0804 | -12.6900 | -8.6406 | -3.8554 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2746.41919601 | Eh |
Zero-point correction | 1.014704 | Eh |
Thermal correction to Energy | 1.075529 | Eh |
Thermal correction to Enthalpy | 1.076473 | Eh |
Thermal correction to Gibbs Free Energy | 0.921038 | Eh |
Sum of electronic and zero-point Energies | -2745.404492 | Eh |
Sum of electronic and thermal Energies | -2745.343667 | Eh |
Sum of electronic and thermal Enthalpies | -2745.342723 | Eh |
Sum of electronic and thermal Free Energies | -2745.498158 | Eh |
X | Y | Z | Total |
---|---|---|---|
-9.3040 | 2.5630 | -0.9009 | 9.6925 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-293.9161 | -305.6097 | -287.0805 | -12.6900 | -8.6406 | -3.8554 |