Title: | 000081335 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/50033 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 6 H 3 F 2 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: | -634.510705812 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.8539 | 4.0547 | -0.0019 | 5.5940 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-69.6544 | -60.2929 | -60.4109 | -4.3432 | -0.0061 | -0.0015 |
Energy | Value | Units |
---|---|---|
SCF Done: | -634.510680229 | Eh |
Zero-point correction | 0.083127 | Eh |
Thermal correction to Energy | 0.092032 | Eh |
Thermal correction to Enthalpy | 0.092976 | Eh |
Thermal correction to Gibbs Free Energy | 0.047733 | Eh |
Sum of electronic and zero-point Energies | -634.427553 | Eh |
Sum of electronic and thermal Energies | -634.418648 | Eh |
Sum of electronic and thermal Enthalpies | -634.417704 | Eh |
Sum of electronic and thermal Free Energies | -634.462947 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.6305 | 4.2557 | 0.0019 | 5.5939 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-70.0692 | -59.4039 | -60.4104 | 4.0232 | -0.0060 | 0.0015 |