Title: | 000117596 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/89431 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 8 H 8 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: | -823.882703189 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.4017 | -0.6571 | -0.5450 | 4.4837 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-65.4008 | -57.0259 | -69.0535 | -1.6600 | 1.7750 | 0.9639 |
Energy | Value | Units |
---|---|---|
SCF Done: | -823.882700058 | Eh |
Zero-point correction | 0.140420 | Eh |
Thermal correction to Energy | 0.148821 | Eh |
Thermal correction to Enthalpy | 0.149765 | Eh |
Thermal correction to Gibbs Free Energy | 0.106821 | Eh |
Sum of electronic and zero-point Energies | -823.742280 | Eh |
Sum of electronic and thermal Energies | -823.733879 | Eh |
Sum of electronic and thermal Enthalpies | -823.732935 | Eh |
Sum of electronic and thermal Free Energies | -823.775879 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.4286 | 0.4135 | 0.5679 | 4.4840 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-62.3690 | -56.8183 | -69.0410 | 0.7345 | -1.9888 | 0.9570 |