Title: | 000066195 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/39566 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 6 H 10 |
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: | -234.245685159 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.4261 | 0.0870 | 0.4349 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-38.2950 | -40.3347 | -35.1738 | -0.0002 | 0.0001 | 1.0642 |
Energy | Value | Units |
---|---|---|
SCF Done: | -234.245688028 | Eh |
Zero-point correction | 0.138659 | Eh |
Thermal correction to Energy | 0.146192 | Eh |
Thermal correction to Enthalpy | 0.147136 | Eh |
Thermal correction to Gibbs Free Energy | 0.107234 | Eh |
Sum of electronic and zero-point Energies | -234.107029 | Eh |
Sum of electronic and thermal Energies | -234.099496 | Eh |
Sum of electronic and thermal Enthalpies | -234.098552 | Eh |
Sum of electronic and thermal Free Energies | -234.138454 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.4290 | 0.0715 | 0.4349 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-38.2947 | -40.2893 | -35.2551 | 0.0000 | 0.0000 | 1.2535 |