Title: | 000067069 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/38904 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 8 H 9 N 1 O 2 |
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: | -514.824556929 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.3090 | 0.9371 | 0.0574 | 1.6109 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-56.2205 | -56.5023 | -68.3265 | -4.7460 | -0.5543 | 0.2203 |
Energy | Value | Units |
---|---|---|
SCF Done: | -514.824542603 | Eh |
Zero-point correction | 0.157193 | Eh |
Thermal correction to Energy | 0.167060 | Eh |
Thermal correction to Enthalpy | 0.168004 | Eh |
Thermal correction to Gibbs Free Energy | 0.122130 | Eh |
Sum of electronic and zero-point Energies | -514.667350 | Eh |
Sum of electronic and thermal Energies | -514.657483 | Eh |
Sum of electronic and thermal Enthalpies | -514.656539 | Eh |
Sum of electronic and thermal Free Energies | -514.702412 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.5939 | -0.2334 | -0.0010 | 1.6109 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-52.3269 | -60.3490 | -68.3512 | -2.4917 | 0.0156 | -0.0055 |