Title: | 000055746 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/36957 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 18 H 27 Cl 1 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: | -1495.85560904 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.8023 | -2.3235 | -2.4974 | 5.1081 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-156.7723 | -151.7427 | -149.1170 | -4.5133 | -8.5265 | 3.9951 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1495.85557838 | Eh |
Zero-point correction | 0.425406 | Eh |
Thermal correction to Energy | 0.449415 | Eh |
Thermal correction to Enthalpy | 0.450359 | Eh |
Thermal correction to Gibbs Free Energy | 0.369379 | Eh |
Sum of electronic and zero-point Energies | -1495.430173 | Eh |
Sum of electronic and thermal Energies | -1495.406163 | Eh |
Sum of electronic and thermal Enthalpies | -1495.405219 | Eh |
Sum of electronic and thermal Free Energies | -1495.486200 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.5578 | 2.6457 | 2.5358 | 5.1077 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-157.1378 | -149.8992 | -149.6356 | 6.9766 | 5.7823 | 4.6929 |