Title: | 000110498 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/88995 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 7 H 3 Cl 1 F 3 N 2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RPBEPBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1136.47247986 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.1436 | -0.6176 | 0.0070 | 7.1703 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-60.6820 | -57.3900 | -78.0961 | 6.0984 | 0.0091 | -0.0015 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1136.47249447 | Eh |
Zero-point correction | 0.090140 | Eh |
Thermal correction to Energy | 0.100653 | Eh |
Thermal correction to Enthalpy | 0.101597 | Eh |
Thermal correction to Gibbs Free Energy | 0.053092 | Eh |
Sum of electronic and zero-point Energies | -1136.382354 | Eh |
Sum of electronic and thermal Energies | -1136.371842 | Eh |
Sum of electronic and thermal Enthalpies | -1136.370897 | Eh |
Sum of electronic and thermal Free Energies | -1136.419402 | Eh |
X | Y | Z | Total |
---|---|---|---|
-6.3227 | 0.7400 | -0.0010 | 6.3658 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-64.4785 | -55.8618 | -78.0957 | -6.1065 | -0.0026 | -0.0010 |