Title: | 000064983 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/38742 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 13 H 10 Cl 1 N 3 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: | -1199.87715313 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.8224 | -4.4547 | -1.6333 | 4.8154 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-99.9690 | -131.7052 | -107.0470 | 5.7561 | 0.7620 | 8.0846 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1199.87713833 | Eh |
Zero-point correction | 0.206052 | Eh |
Thermal correction to Energy | 0.220616 | Eh |
Thermal correction to Enthalpy | 0.221560 | Eh |
Thermal correction to Gibbs Free Energy | 0.163776 | Eh |
Sum of electronic and zero-point Energies | -1199.671086 | Eh |
Sum of electronic and thermal Energies | -1199.656522 | Eh |
Sum of electronic and thermal Enthalpies | -1199.655578 | Eh |
Sum of electronic and thermal Free Energies | -1199.713362 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.4969 | -0.0146 | -1.7223 | 4.8154 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-131.7263 | -102.9747 | -106.6062 | -10.8464 | -7.3422 | -0.4894 |