Title: | 000119566 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/90469 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 20 H 13 N 1 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: | -1124.08631130 | Eh |
X | Y | Z | Total |
---|---|---|---|
8.2199 | 3.8172 | -0.0892 | 9.0634 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-157.3657 | -119.1768 | -152.0749 | -0.1077 | -1.8682 | 4.7562 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1124.08632220 | Eh |
Zero-point correction | 0.279901 | Eh |
Thermal correction to Energy | 0.298182 | Eh |
Thermal correction to Enthalpy | 0.299126 | Eh |
Thermal correction to Gibbs Free Energy | 0.234061 | Eh |
Sum of electronic and zero-point Energies | -1123.806421 | Eh |
Sum of electronic and thermal Energies | -1123.788140 | Eh |
Sum of electronic and thermal Enthalpies | -1123.787196 | Eh |
Sum of electronic and thermal Free Energies | -1123.852261 | Eh |
X | Y | Z | Total |
---|---|---|---|
8.2904 | 3.6615 | -0.0915 | 9.0634 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-158.2118 | -119.3558 | -152.0490 | 0.2662 | -1.8242 | 4.8343 |