Title: | /vacuum/complexes chch2crh2o5trip |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/17083 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C 2 H 13 Cr 1 O 5 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 3 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -546.963679674 | Eh |
Zero-point correction | 0.166275 | Eh |
Thermal correction to Energy | 0.183428 | Eh |
Thermal correction to Enthalpy | 0.184372 | Eh |
Thermal correction to Gibbs Free Energy | 0.123309 | Eh |
Sum of electronic and zero-point Energies | -546.797404 | Eh |
Sum of electronic and thermal Energies | -546.780252 | Eh |
Sum of electronic and thermal Enthalpies | -546.779308 | Eh |
Sum of electronic and thermal Free Energies | -546.840370 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.1209 | 1.6873 | 1.1427 | 4.5973 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-41.8898 | -38.8043 | -36.6905 | 2.7922 | 0.6557 | 1.8919 |