Title: | 000117490 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/89510 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 11 H 22 N 2 O 4 |
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: | -841.748479422 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.6727 | 0.1133 | 0.1822 | 0.7061 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-100.4622 | -94.5088 | -107.0124 | 4.1525 | -20.0221 | 8.6835 |
Energy | Value | Units |
---|---|---|
SCF Done: | -841.748496393 | Eh |
Zero-point correction | 0.331343 | Eh |
Thermal correction to Energy | 0.351958 | Eh |
Thermal correction to Enthalpy | 0.352902 | Eh |
Thermal correction to Gibbs Free Energy | 0.280002 | Eh |
Sum of electronic and zero-point Energies | -841.417153 | Eh |
Sum of electronic and thermal Energies | -841.396539 | Eh |
Sum of electronic and thermal Enthalpies | -841.395594 | Eh |
Sum of electronic and thermal Free Energies | -841.468494 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.6775 | -0.0917 | -0.1757 | 0.7059 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-100.5892 | -93.5210 | -107.8290 | -2.9990 | 20.4933 | 7.2179 |