GENERAL INFO

Title: 000068021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -383.108494809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0828 0.0003 -2.1175 2.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8996 -53.4578 -63.5113 -0.0005 5.3608 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -383.108497770 Eh
Zero-point correction 0.108639 Eh
Thermal correction to Energy 0.116744 Eh
Thermal correction to Enthalpy 0.117688 Eh
Thermal correction to Gibbs Free Energy 0.073556 Eh
Sum of electronic and zero-point Energies -382.999859 Eh
Sum of electronic and thermal Energies -382.991754 Eh
Sum of electronic and thermal Enthalpies -382.990810 Eh
Sum of electronic and thermal Free Energies -383.034941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3656 0.0003 2.0875 2.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3407 -53.4577 -61.5892 -0.0001 1.4622 -0.0005

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