Title: | 000064686 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/39879 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 4 H 5 Cl 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: | -1610.25592255 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.1568 | 1.9414 | -2.4549 | 3.3367 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-76.3936 | -67.8313 | -65.0016 | 5.4206 | 1.6679 | -1.2869 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1610.25593037 | Eh |
Zero-point correction | 0.082409 | Eh |
Thermal correction to Energy | 0.092014 | Eh |
Thermal correction to Enthalpy | 0.092958 | Eh |
Thermal correction to Gibbs Free Energy | 0.046547 | Eh |
Sum of electronic and zero-point Energies | -1610.173521 | Eh |
Sum of electronic and thermal Energies | -1610.163916 | Eh |
Sum of electronic and thermal Enthalpies | -1610.162972 | Eh |
Sum of electronic and thermal Free Energies | -1610.209383 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.0894 | -1.3403 | -2.8551 | 3.3369 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-77.8498 | -66.8871 | -63.5888 | 4.7724 | -0.6229 | 1.0858 |