Title: | 000066580 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/39331 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 10 H 13 Cl 1 N 2 O 2 |
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: | -1107.86948666 | Eh |
X | Y | Z | Total |
---|---|---|---|
-8.8917 | -0.8338 | 1.6592 | 9.0835 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-110.4587 | -97.7700 | -93.1328 | 4.8059 | -0.4761 | -1.1011 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1107.86954330 | Eh |
Zero-point correction | 0.218626 | Eh |
Thermal correction to Energy | 0.233685 | Eh |
Thermal correction to Enthalpy | 0.234629 | Eh |
Thermal correction to Gibbs Free Energy | 0.176046 | Eh |
Sum of electronic and zero-point Energies | -1107.650918 | Eh |
Sum of electronic and thermal Energies | -1107.635859 | Eh |
Sum of electronic and thermal Enthalpies | -1107.634915 | Eh |
Sum of electronic and thermal Free Energies | -1107.693497 | Eh |
X | Y | Z | Total |
---|---|---|---|
8.9030 | -1.7764 | -0.2754 | 9.0826 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-113.3261 | -93.3871 | -96.4786 | -5.4913 | 2.0037 | 2.3690 |