Title: | aniline |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/256537 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Kiriakidi, Sofia |
Formula: | C3H6O |
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: | -192.945304188 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -192.945304188 | Eh |
Zero-point correction | 0.083371 | Eh |
Thermal correction to Energy | 0.088708 | Eh |
Thermal correction to Enthalpy | 0.089652 | Eh |
Thermal correction to Gibbs Free Energy | 0.055422 | Eh |
Sum of electronic and zero-point Energies | -192.861933 | Eh |
Sum of electronic and thermal Energies | -192.856597 | Eh |
Sum of electronic and thermal Enthalpies | -192.855652 | Eh |
Sum of electronic and thermal Free Energies | -192.889882 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -192.945304188 | Eh |
Energy | Value | Units |
---|---|---|
HF | -192.9453042 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -192.945304188 | Eh |
Energy | Value | Units |
---|---|---|
HF | -192.9453042 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | -3.2180 | -0.0000 | 3.2180 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-23.4394 | -28.2655 | -23.8150 | -0.0000 | -0.1052 | 0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -192.945304188 | Eh |
Energy | Value | Units |
---|---|---|
HF | -192.9453042 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | -3.2180 | -0.0000 | 3.2180 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-23.4394 | -28.2655 | -23.8150 | -0.0000 | -0.1052 | 0.0000 |