Title: | 000065098 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/38663 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 5 H 11 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: | -401.831754002 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0748 | -0.6176 | -0.8064 | 1.0185 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-50.2905 | -46.2909 | -50.6178 | 1.4030 | 4.1211 | -0.9312 |
Energy | Value | Units |
---|---|---|
SCF Done: | -401.831725332 | Eh |
Zero-point correction | 0.160210 | Eh |
Thermal correction to Energy | 0.170200 | Eh |
Thermal correction to Enthalpy | 0.171144 | Eh |
Thermal correction to Gibbs Free Energy | 0.124376 | Eh |
Sum of electronic and zero-point Energies | -401.671515 | Eh |
Sum of electronic and thermal Energies | -401.661526 | Eh |
Sum of electronic and thermal Enthalpies | -401.660581 | Eh |
Sum of electronic and thermal Free Energies | -401.707349 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.1059 | -0.6959 | -0.7361 | 1.0185 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-50.0994 | -46.7538 | -50.3389 | 2.0213 | 3.9377 | -1.5424 |