Title: | 000112948 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/87831 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 6 H 2 Cl 2 I 1 N 1 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: | -1365.78012129 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.1609 | 0.0005 | -0.0076 | 3.1609 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-104.6981 | -96.7028 | -96.3440 | -0.0004 | 0.0287 | -0.0014 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1365.78012129 | Eh |
Zero-point correction | 0.070058 | Eh |
Thermal correction to Energy | 0.081254 | Eh |
Thermal correction to Enthalpy | 0.082199 | Eh |
Thermal correction to Gibbs Free Energy | 0.030042 | Eh |
Sum of electronic and zero-point Energies | -1365.710064 | Eh |
Sum of electronic and thermal Energies | -1365.698867 | Eh |
Sum of electronic and thermal Enthalpies | -1365.697923 | Eh |
Sum of electronic and thermal Free Energies | -1365.750079 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.1609 | 0.0000 | 0.0076 | 3.1609 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-113.3592 | -96.7028 | -96.3440 | -0.0008 | -0.0377 | -0.0014 |