Title: | 000108563 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85898 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 12 H 27 N 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: | -527.466772661 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.1489 | 0.8414 | 0.4554 | 0.9683 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-84.2308 | -87.2914 | -86.6850 | 0.8517 | 0.8457 | -1.2835 |
Energy | Value | Units |
---|---|---|
SCF Done: | -527.466788245 | Eh |
Zero-point correction | 0.369677 | Eh |
Thermal correction to Energy | 0.387638 | Eh |
Thermal correction to Enthalpy | 0.388582 | Eh |
Thermal correction to Gibbs Free Energy | 0.322062 | Eh |
Sum of electronic and zero-point Energies | -527.097111 | Eh |
Sum of electronic and thermal Energies | -527.079150 | Eh |
Sum of electronic and thermal Enthalpies | -527.078206 | Eh |
Sum of electronic and thermal Free Energies | -527.144726 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.1538 | -0.8290 | 0.4761 | 0.9683 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-84.2398 | -87.2791 | -86.7426 | 0.8312 | -0.8797 | 1.3099 |