GENERAL INFO

Title: 000123557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91213
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: -443.001246615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.1665 0.0004 3.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8110 -52.4021 -61.3389 0.0002 0.0001 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -443.001246614 Eh
Zero-point correction 0.072178 Eh
Thermal correction to Energy 0.079806 Eh
Thermal correction to Enthalpy 0.080750 Eh
Thermal correction to Gibbs Free Energy 0.038592 Eh
Sum of electronic and zero-point Energies -442.929068 Eh
Sum of electronic and thermal Energies -442.921440 Eh
Sum of electronic and thermal Enthalpies -442.920496 Eh
Sum of electronic and thermal Free Energies -442.962654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1665 0.0000 0.0003 3.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2102 -62.8109 -61.3389 0.0000 -0.0001 -0.0001

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