Title: | 000064353 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/40072 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 10 H 14 N 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: | -498.209745348 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.0262 | -0.0001 | 0.0000 | 3.0262 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-80.9916 | -73.0973 | -68.7422 | -0.0002 | -0.0001 | -0.0010 |
Energy | Value | Units |
---|---|---|
SCF Done: | -498.209745349 | Eh |
Zero-point correction | 0.223641 | Eh |
Thermal correction to Energy | 0.232511 | Eh |
Thermal correction to Enthalpy | 0.233456 | Eh |
Thermal correction to Gibbs Free Energy | 0.190286 | Eh |
Sum of electronic and zero-point Energies | -497.986104 | Eh |
Sum of electronic and thermal Energies | -497.977234 | Eh |
Sum of electronic and thermal Enthalpies | -497.976290 | Eh |
Sum of electronic and thermal Free Energies | -498.019460 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.0262 | 0.0000 | 0.0000 | 3.0262 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-81.4046 | -73.0973 | -68.7422 | 0.0000 | 0.0000 | -0.0001 |