Title: | /vacuum/complexes nchcuch3_2 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/16032 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C 2 H 4 Cu 1 N 1 |
Calculation type: | Single point Structure |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -330.712208818 | Eh |
Zero-point correction | 0.053248 | Eh |
Thermal correction to Energy | 0.059568 | Eh |
Thermal correction to Enthalpy | 0.060513 | Eh |
Thermal correction to Gibbs Free Energy | 0.023898 | Eh |
Sum of electronic and zero-point Energies | -330.658961 | Eh |
Sum of electronic and thermal Energies | -330.652640 | Eh |
Sum of electronic and thermal Enthalpies | -330.651696 | Eh |
Sum of electronic and thermal Free Energies | -330.688311 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.2314 | 3.0756 | 5.4773 | 7.0641 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-30.1182 | -30.3869 | -24.7953 | 2.7073 | 4.8205 | 4.5871 |