Title: | 000058055 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/35607 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 19 H 30 N 2 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: | -1075.77701497 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0549 | -0.3352 | 1.4771 | 1.5156 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-134.0777 | -134.9555 | -142.0283 | 4.7215 | -6.2459 | 4.1102 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1075.77700436 | Eh |
Zero-point correction | 0.461065 | Eh |
Thermal correction to Energy | 0.487428 | Eh |
Thermal correction to Enthalpy | 0.488373 | Eh |
Thermal correction to Gibbs Free Energy | 0.399878 | Eh |
Sum of electronic and zero-point Energies | -1075.315940 | Eh |
Sum of electronic and thermal Energies | -1075.289576 | Eh |
Sum of electronic and thermal Enthalpies | -1075.288632 | Eh |
Sum of electronic and thermal Free Energies | -1075.377127 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0781 | -0.3392 | 1.4755 | 1.5160 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-136.0291 | -133.8551 | -141.1453 | 4.8610 | -6.8939 | 3.0490 |