Title: | 000107169 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85492 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 6 H 11 N 1 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: | -364.755083142 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.1009 | -1.7693 | -0.4649 | 4.4904 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-51.7907 | -48.7808 | -48.5523 | 7.1224 | 0.1829 | -1.7674 |
Energy | Value | Units |
---|---|---|
SCF Done: | -364.755140970 | Eh |
Zero-point correction | 0.165132 | Eh |
Thermal correction to Energy | 0.173046 | Eh |
Thermal correction to Enthalpy | 0.173990 | Eh |
Thermal correction to Gibbs Free Energy | 0.132906 | Eh |
Sum of electronic and zero-point Energies | -364.590009 | Eh |
Sum of electronic and thermal Energies | -364.582095 | Eh |
Sum of electronic and thermal Enthalpies | -364.581151 | Eh |
Sum of electronic and thermal Free Energies | -364.622235 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.8922 | -2.2179 | 0.3068 | 4.4903 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-50.2649 | -50.6716 | -48.4386 | -7.5057 | -0.3499 | 1.5337 |