Title: | 000119127 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/89249 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 12 H 14 N 2 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: | -724.739649002 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.0750 | 1.3523 | 0.8863 | 2.6306 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-93.4702 | -90.6936 | -98.6346 | 4.2187 | -6.9702 | 3.5370 |
Energy | Value | Units |
---|---|---|
SCF Done: | -724.739644783 | Eh |
Zero-point correction | 0.240430 | Eh |
Thermal correction to Energy | 0.255676 | Eh |
Thermal correction to Enthalpy | 0.256621 | Eh |
Thermal correction to Gibbs Free Energy | 0.197337 | Eh |
Sum of electronic and zero-point Energies | -724.499215 | Eh |
Sum of electronic and thermal Energies | -724.483968 | Eh |
Sum of electronic and thermal Enthalpies | -724.483024 | Eh |
Sum of electronic and thermal Free Energies | -724.542307 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.1494 | 1.5099 | 0.1326 | 2.6301 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-92.8204 | -89.5514 | -100.1792 | 0.4038 | -7.9999 | -1.4555 |