Title: | 10_protonated |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305401 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Ahmed, Yusef |
Formula: | C6H12N |
Calculation type: | Geometry optimization Minimum |
Method(s): | RM062X |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -290.123542655 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.4491 | -2.1815 | 0.0874 | 3.2809 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-29.9126 | -31.3019 | -40.6763 | -0.1237 | 0.1089 | -0.7792 |
Energy | Value | Units |
---|---|---|
SCF Done: | -290.123542655 | Eh |
Zero-point correction | 0.176989 | Eh |
Thermal correction to Energy | 0.184016 | Eh |
Thermal correction to Enthalpy | 0.184960 | Eh |
Thermal correction to Gibbs Free Energy | 0.146256 | Eh |
Sum of electronic and zero-point Energies | -289.946554 | Eh |
Sum of electronic and thermal Energies | -289.939527 | Eh |
Sum of electronic and thermal Enthalpies | -289.938583 | Eh |
Sum of electronic and thermal Free Energies | -289.977287 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.4491 | -2.1815 | 0.0874 | 3.2809 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-29.9126 | -31.3019 | -40.6763 | -0.1237 | 0.1089 | -0.7792 |