Title: | 000109894 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/84907 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 16 H 31 N 1 O 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: | -757.199494882 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.9442 | -4.6561 | 1.0060 | 4.8562 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-123.5208 | -121.5457 | -114.9563 | 37.1484 | -10.3198 | 3.1593 |
Energy | Value | Units |
---|---|---|
SCF Done: | -757.199477784 | Eh |
Zero-point correction | 0.439068 | Eh |
Thermal correction to Energy | 0.462090 | Eh |
Thermal correction to Enthalpy | 0.463035 | Eh |
Thermal correction to Gibbs Free Energy | 0.382137 | Eh |
Sum of electronic and zero-point Energies | -756.760410 | Eh |
Sum of electronic and thermal Energies | -756.737387 | Eh |
Sum of electronic and thermal Enthalpies | -756.736443 | Eh |
Sum of electronic and thermal Free Energies | -756.817341 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.9108 | -4.7498 | 0.4407 | 4.8564 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-123.4688 | -123.1492 | -114.2047 | 39.3496 | -5.8505 | 1.9753 |