Title: | 4_neutral |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305385 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Ahmed, Yusef |
Formula: | C6H11N |
Calculation type: | Geometry optimization Minimum |
Method(s): | RM062X |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -289.632224853 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.8944 | 0.7954 | 0.6314 | 1.3533 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-40.2280 | -41.6315 | -46.6680 | -0.7046 | 0.1429 | 0.3345 |
Energy | Value | Units |
---|---|---|
SCF Done: | -289.632224853 | Eh |
Zero-point correction | 0.161928 | Eh |
Thermal correction to Energy | 0.169127 | Eh |
Thermal correction to Enthalpy | 0.170071 | Eh |
Thermal correction to Gibbs Free Energy | 0.131302 | Eh |
Sum of electronic and zero-point Energies | -289.470297 | Eh |
Sum of electronic and thermal Energies | -289.463098 | Eh |
Sum of electronic and thermal Enthalpies | -289.462154 | Eh |
Sum of electronic and thermal Free Energies | -289.500923 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.8944 | 0.7954 | 0.6314 | 1.3533 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-40.2280 | -41.6315 | -46.6680 | -0.7046 | 0.1429 | 0.3345 |