Title: | 000113628 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/87506 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 8 H 5 Br 1 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: | -395.930709552 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.4464 | 2.4738 | -0.0002 | 2.8656 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-56.0207 | -63.7236 | -70.9612 | 2.5257 | 0.0005 | -0.0001 |
Energy | Value | Units |
---|---|---|
SCF Done: | -395.930713768 | Eh |
Zero-point correction | 0.104821 | Eh |
Thermal correction to Energy | 0.112462 | Eh |
Thermal correction to Enthalpy | 0.113407 | Eh |
Thermal correction to Gibbs Free Energy | 0.071168 | Eh |
Sum of electronic and zero-point Energies | -395.825893 | Eh |
Sum of electronic and thermal Energies | -395.818251 | Eh |
Sum of electronic and thermal Enthalpies | -395.817307 | Eh |
Sum of electronic and thermal Free Energies | -395.859546 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.7222 | 0.8930 | 0.0002 | 2.8649 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-57.0164 | -57.5983 | -70.9611 | -2.9714 | 0.0008 | -0.0001 |