Title: | 000056539 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/36394 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 16 H 21 Cl 2 N 3 O 2 |
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: | -1855.78928787 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.3896 | -1.9850 | -1.8078 | 3.0231 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-177.0102 | -169.3426 | -155.3476 | 12.9774 | 1.2274 | 8.2944 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1855.78929037 | Eh |
Zero-point correction | 0.352006 | Eh |
Thermal correction to Energy | 0.375870 | Eh |
Thermal correction to Enthalpy | 0.376814 | Eh |
Thermal correction to Gibbs Free Energy | 0.292968 | Eh |
Sum of electronic and zero-point Energies | -1855.437284 | Eh |
Sum of electronic and thermal Energies | -1855.413421 | Eh |
Sum of electronic and thermal Enthalpies | -1855.412476 | Eh |
Sum of electronic and thermal Free Energies | -1855.496323 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.3466 | -2.0131 | -1.8092 | 3.0231 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-178.4303 | -169.2046 | -155.3648 | 14.3587 | 2.5448 | 8.4080 |