Title: | 000063777 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/40406 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 16 H 13 F 1 N 2 O 1 |
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: | -900.963997235 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.7145 | 2.9675 | 0.3193 | 4.7650 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-101.0295 | -123.5292 | -109.0857 | -6.1699 | 0.7186 | -2.0746 |
Energy | Value | Units |
---|---|---|
SCF Done: | -900.963946920 | Eh |
Zero-point correction | 0.250084 | Eh |
Thermal correction to Energy | 0.267275 | Eh |
Thermal correction to Enthalpy | 0.268220 | Eh |
Thermal correction to Gibbs Free Energy | 0.203220 | Eh |
Sum of electronic and zero-point Energies | -900.713863 | Eh |
Sum of electronic and thermal Energies | -900.696672 | Eh |
Sum of electronic and thermal Enthalpies | -900.695727 | Eh |
Sum of electronic and thermal Free Energies | -900.760727 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.7531 | 2.8664 | -0.6339 | 4.7649 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-101.4385 | -122.7012 | -109.7720 | 6.5753 | -0.2077 | 3.6949 |