Title: | 000076226 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/47421 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 7 H 4 F 1 N 1 O 3 |
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: | -648.554114947 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.2133 | 0.9852 | -0.0905 | 3.3621 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-75.0310 | -76.9744 | -66.8346 | 4.9505 | 0.8897 | -0.6989 |
Energy | Value | Units |
---|---|---|
SCF Done: | -648.554152807 | Eh |
Zero-point correction | 0.100071 | Eh |
Thermal correction to Energy | 0.110118 | Eh |
Thermal correction to Enthalpy | 0.111063 | Eh |
Thermal correction to Gibbs Free Energy | 0.063472 | Eh |
Sum of electronic and zero-point Energies | -648.454081 | Eh |
Sum of electronic and thermal Energies | -648.444034 | Eh |
Sum of electronic and thermal Enthalpies | -648.443090 | Eh |
Sum of electronic and thermal Free Energies | -648.490681 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.0978 | -1.2736 | -0.2912 | 3.3621 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-76.0174 | -76.1340 | -67.0643 | 4.8356 | -1.8557 | 0.8832 |