GENERAL INFO

Title: 000292974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6BrFINO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -637.468508589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6390 -0.4720 -0.0693 1.7070

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8685 -97.8490 -106.7282 -2.5711 0.1366 1.9861

JOB |

Energies

Energy Value Units
SCF Done: -637.468472664 Eh
Zero-point correction 0.125482 Eh
Thermal correction to Energy 0.140127 Eh
Thermal correction to Enthalpy 0.141071 Eh
Thermal correction to Gibbs Free Energy 0.081195 Eh
Sum of electronic and zero-point Energies -637.342991 Eh
Sum of electronic and thermal Energies -637.328345 Eh
Sum of electronic and thermal Enthalpies -637.327401 Eh
Sum of electronic and thermal Free Energies -637.387278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6626 0.3663 -0.1192 1.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0584 -98.4500 -106.6884 -2.4740 -0.2471 -2.1402

Report data Creative Commons License
This HTML file Creative Commons License