Title: | 000110463 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/89012 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 9 H 5 Br 1 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: | -618.426696416 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.1502 | 6.2027 | 0.0009 | 6.9568 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-80.4697 | -97.3008 | -90.2643 | -2.0122 | -0.0105 | -0.0020 |
Energy | Value | Units |
---|---|---|
SCF Done: | -618.426685098 | Eh |
Zero-point correction | 0.123274 | Eh |
Thermal correction to Energy | 0.133616 | Eh |
Thermal correction to Enthalpy | 0.134560 | Eh |
Thermal correction to Gibbs Free Energy | 0.085693 | Eh |
Sum of electronic and zero-point Energies | -618.303411 | Eh |
Sum of electronic and thermal Energies | -618.293069 | Eh |
Sum of electronic and thermal Enthalpies | -618.292125 | Eh |
Sum of electronic and thermal Free Energies | -618.340992 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.6593 | -6.9257 | 0.0009 | 6.9570 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-88.3310 | -90.8693 | -90.2647 | -14.8762 | 0.0108 | -0.0042 |