Title: | 000108388 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/86031 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 14 H 22 O 1 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RPBEPBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -621.047324270 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0725 | -1.0737 | 2.5896 | 2.8043 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-89.1121 | -89.9975 | -99.8274 | -3.3930 | 6.9340 | 2.3052 |
Energy | Value | Units |
---|---|---|
SCF Done: | -621.047352215 | Eh |
Zero-point correction | 0.325332 | Eh |
Thermal correction to Energy | 0.341000 | Eh |
Thermal correction to Enthalpy | 0.341944 | Eh |
Thermal correction to Gibbs Free Energy | 0.283773 | Eh |
Sum of electronic and zero-point Energies | -620.722020 | Eh |
Sum of electronic and thermal Energies | -620.706353 | Eh |
Sum of electronic and thermal Enthalpies | -620.705408 | Eh |
Sum of electronic and thermal Free Energies | -620.763579 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0567 | -0.9697 | -2.6309 | 2.8045 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-89.2068 | -89.7963 | -100.0288 | 3.1285 | 7.1262 | -1.8807 |