GENERAL INFO

Title: 000009993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Br 1 F 1
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: -343.847970842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1009 0.0000 -0.0002 0.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3352 -46.2905 -57.9274 0.0013 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -343.847970842 Eh
Zero-point correction 0.080292 Eh
Thermal correction to Energy 0.087052 Eh
Thermal correction to Enthalpy 0.087996 Eh
Thermal correction to Gibbs Free Energy 0.047868 Eh
Sum of electronic and zero-point Energies -343.767679 Eh
Sum of electronic and thermal Energies -343.760919 Eh
Sum of electronic and thermal Enthalpies -343.759975 Eh
Sum of electronic and thermal Free Energies -343.800102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1009 0.0000 0.0002 0.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5430 -46.2904 -57.9274 0.0002 0.0001 -0.0001

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