Title: | 000081372 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/50008 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 3 H 3 Cl 3 N 2 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: | -1755.55959864 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.6169 | -6.1812 | 0.0236 | 6.3892 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-73.4708 | -78.7914 | -78.7848 | -13.9043 | 0.0314 | 0.0167 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1755.55959538 | Eh |
Zero-point correction | 0.069707 | Eh |
Thermal correction to Energy | 0.079322 | Eh |
Thermal correction to Enthalpy | 0.080267 | Eh |
Thermal correction to Gibbs Free Energy | 0.033565 | Eh |
Sum of electronic and zero-point Energies | -1755.489888 | Eh |
Sum of electronic and thermal Energies | -1755.480273 | Eh |
Sum of electronic and thermal Enthalpies | -1755.479329 | Eh |
Sum of electronic and thermal Free Energies | -1755.526030 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.6745 | -6.1659 | -0.0019 | 6.3892 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-71.3485 | -81.1812 | -78.7847 | 16.9924 | -0.0115 | 0.0082 |