GENERAL INFO

Title: 000136313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 1 F 2
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: -443.006958159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2984 0.0001 -0.0001 0.2984

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0219 -62.6567 -61.3613 -0.0008 0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -443.006958161 Eh
Zero-point correction 0.071961 Eh
Thermal correction to Energy 0.079590 Eh
Thermal correction to Enthalpy 0.080534 Eh
Thermal correction to Gibbs Free Energy 0.038234 Eh
Sum of electronic and zero-point Energies -442.934997 Eh
Sum of electronic and thermal Energies -442.927368 Eh
Sum of electronic and thermal Enthalpies -442.926424 Eh
Sum of electronic and thermal Free Energies -442.968724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2984 -0.0001 -0.0001 0.2984

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5837 -62.6567 -61.3613 -0.0002 -0.0002 -0.0002

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