Title: | 000117243 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/89663 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 9 H 19 N 1 O 3 |
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: | -633.981679494 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.3720 | -0.4753 | 0.5976 | 0.8493 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-68.4010 | -90.0544 | -83.9177 | -0.5977 | 9.4859 | -10.5168 |
Energy | Value | Units |
---|---|---|
SCF Done: | -633.981505425 | Eh |
Zero-point correction | 0.276128 | Eh |
Thermal correction to Energy | 0.292190 | Eh |
Thermal correction to Enthalpy | 0.293134 | Eh |
Thermal correction to Gibbs Free Energy | 0.232972 | Eh |
Sum of electronic and zero-point Energies | -633.705377 | Eh |
Sum of electronic and thermal Energies | -633.689315 | Eh |
Sum of electronic and thermal Enthalpies | -633.688371 | Eh |
Sum of electronic and thermal Free Energies | -633.748533 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.4581 | -0.4313 | -0.5704 | 0.8493 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-68.0467 | -89.1734 | -85.1010 | -2.1113 | 10.6558 | 9.1448 |