Title: | nitrobenzyl |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/256546 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Kiriakidi, Sofia |
Formula: | C6H5NO |
Calculation type: | Geometry optimization Minimum |
Method(s): | UB3PW91 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -361.138036094 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -361.138036094 | Eh |
Zero-point correction | 0.097752 | Eh |
Thermal correction to Energy | 0.103916 | Eh |
Thermal correction to Enthalpy | 0.104861 | Eh |
Thermal correction to Gibbs Free Energy | 0.067353 | Eh |
Sum of electronic and zero-point Energies | -361.040284 | Eh |
Sum of electronic and thermal Energies | -361.034120 | Eh |
Sum of electronic and thermal Enthalpies | -361.033175 | Eh |
Sum of electronic and thermal Free Energies | -361.070683 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -361.138036094 | Eh |
Energy | Value | Units |
---|---|---|
HF | -361.1380361 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -361.138036094 | Eh |
Energy | Value | Units |
---|---|---|
HF | -361.1380361 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.2442 | 0.2893 | -0.0000 | 4.2541 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-49.0731 | -40.4719 | -47.1939 | -0.5622 | 0.0000 | 0.0001 |
Energy | Value | Units |
---|---|---|
SCF Done: | -361.138036094 | Eh |
Energy | Value | Units |
---|---|---|
HF | -361.1380361 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.2442 | 0.2893 | -0.0000 | 4.2541 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-49.0731 | -40.4719 | -47.1939 | -0.5622 | 0.0000 | 0.0001 |