Title: | 000118674 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/90247 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 6 H 7 Cl 1 N 2 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: | -877.001154108 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.8096 | -2.2109 | 0.0004 | 2.8571 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-50.3253 | -63.7188 | -68.2964 | -8.5678 | 0.0014 | -0.0003 |
Energy | Value | Units |
---|---|---|
SCF Done: | -877.001197106 | Eh |
Zero-point correction | 0.125052 | Eh |
Thermal correction to Energy | 0.134889 | Eh |
Thermal correction to Enthalpy | 0.135833 | Eh |
Thermal correction to Gibbs Free Energy | 0.089873 | Eh |
Sum of electronic and zero-point Energies | -876.876145 | Eh |
Sum of electronic and thermal Energies | -876.866308 | Eh |
Sum of electronic and thermal Enthalpies | -876.865364 | Eh |
Sum of electronic and thermal Free Energies | -876.911324 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.4312 | 2.4726 | -0.0007 | 2.8570 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-53.9945 | -59.4065 | -68.2965 | 10.0850 | -0.0014 | -0.0010 |