Title: | 000106653 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/86440 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 15 H 22 Cl 1 N 3 |
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: | -1208.00544610 | Eh |
X | Y | Z | Total |
---|---|---|---|
7.5984 | 1.0701 | 1.0066 | 7.7392 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-131.8481 | -118.1444 | -123.8868 | -1.1487 | -0.6183 | -0.3235 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1208.00543533 | Eh |
Zero-point correction | 0.344291 | Eh |
Thermal correction to Energy | 0.364556 | Eh |
Thermal correction to Enthalpy | 0.365501 | Eh |
Thermal correction to Gibbs Free Energy | 0.292920 | Eh |
Sum of electronic and zero-point Energies | -1207.661144 | Eh |
Sum of electronic and thermal Energies | -1207.640879 | Eh |
Sum of electronic and thermal Enthalpies | -1207.639935 | Eh |
Sum of electronic and thermal Free Energies | -1207.712515 | Eh |
X | Y | Z | Total |
---|---|---|---|
-7.7099 | 0.5257 | -0.4165 | 7.7390 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-131.6805 | -117.9204 | -123.7236 | -1.1924 | 0.5452 | 0.4903 |