Title: | 000108349 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/86053 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 18 H 20 N 2 O 4 |
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: | -1106.90384784 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0052 | -0.1200 | -0.0119 | 0.1207 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-134.5585 | -142.2071 | -130.2317 | 0.2654 | 2.8845 | 0.6657 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1106.90386243 | Eh |
Zero-point correction | 0.349469 | Eh |
Thermal correction to Energy | 0.372409 | Eh |
Thermal correction to Enthalpy | 0.373353 | Eh |
Thermal correction to Gibbs Free Energy | 0.292922 | Eh |
Sum of electronic and zero-point Energies | -1106.554394 | Eh |
Sum of electronic and thermal Energies | -1106.531453 | Eh |
Sum of electronic and thermal Enthalpies | -1106.530509 | Eh |
Sum of electronic and thermal Free Energies | -1106.610940 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0052 | 0.1189 | 0.0195 | 0.1206 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-134.6132 | -142.2557 | -130.1390 | -0.0724 | -2.8517 | -0.0978 |