Title: | 000066754 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/39160 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 8 H 10 Cl 1 N 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: | -825.061321636 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.5347 | 1.0513 | 1.0352 | 1.5693 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-55.5164 | -69.8064 | -67.7990 | 0.9062 | -0.1738 | 0.7853 |
Energy | Value | Units |
---|---|---|
SCF Done: | -825.061312235 | Eh |
Zero-point correction | 0.161066 | Eh |
Thermal correction to Energy | 0.171000 | Eh |
Thermal correction to Enthalpy | 0.171944 | Eh |
Thermal correction to Gibbs Free Energy | 0.124966 | Eh |
Sum of electronic and zero-point Energies | -824.900246 | Eh |
Sum of electronic and thermal Energies | -824.890312 | Eh |
Sum of electronic and thermal Enthalpies | -824.889368 | Eh |
Sum of electronic and thermal Free Energies | -824.936346 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.8398 | -1.1596 | -0.6424 | 1.5693 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-56.8545 | -66.8805 | -68.3788 | -3.7649 | 1.3321 | 1.2352 |