Title: | CYCLOPENTADIENE |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/852 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Artigas, Albert |
Formula: | C 5 H 6 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C2V | NOp | 4 |
Energy | Value | Units |
---|---|---|
SCF Done: | -194.115117243 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | 0.4523 | 0.4523 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-32.0651 | -28.3234 | -26.9029 | 0.0000 | 0.0000 | 0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -194.115117243 | Eh |
Zero-point correction | 0.092620 | Eh |
Thermal correction to Energy | 0.096775 | Eh |
Thermal correction to Enthalpy | 0.097719 | Eh |
Thermal correction to Gibbs Free Energy | 0.066671 | Eh |
Sum of electronic and zero-point Energies | -194.022498 | Eh |
Sum of electronic and thermal Energies | -194.018342 | Eh |
Sum of electronic and thermal Enthalpies | -194.017398 | Eh |
Sum of electronic and thermal Free Energies | -194.048446 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | 0.4523 | 0.4523 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-32.0651 | -28.3234 | -26.9029 | 0.0000 | 0.0000 | 0.0000 |