Title: | 000064356 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/40083 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 10 H 16 Cl 2 N 1 O 1 P 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: | -1781.09842238 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.8941 | -2.1333 | 1.2373 | 6.3892 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-129.4613 | -112.7159 | -113.5808 | -4.5999 | 1.3249 | -1.5336 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1781.09837499 | Eh |
Zero-point correction | 0.251531 | Eh |
Thermal correction to Energy | 0.266144 | Eh |
Thermal correction to Enthalpy | 0.267088 | Eh |
Thermal correction to Gibbs Free Energy | 0.208319 | Eh |
Sum of electronic and zero-point Energies | -1780.846844 | Eh |
Sum of electronic and thermal Energies | -1780.832231 | Eh |
Sum of electronic and thermal Enthalpies | -1780.831287 | Eh |
Sum of electronic and thermal Free Energies | -1780.890056 | Eh |
X | Y | Z | Total |
---|---|---|---|
5.6794 | -0.7516 | -2.8276 | 6.3887 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-120.4649 | -113.9299 | -113.2555 | 1.2396 | 3.6902 | 1.1878 |