GENERAL INFO

Title: 000067675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41073
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: -442.999868152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4666 1.4535 0.0000 2.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6704 -53.9756 -61.3661 -1.1237 0.0005 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -442.999863086 Eh
Zero-point correction 0.071933 Eh
Thermal correction to Energy 0.079629 Eh
Thermal correction to Enthalpy 0.080574 Eh
Thermal correction to Gibbs Free Energy 0.038155 Eh
Sum of electronic and zero-point Energies -442.927930 Eh
Sum of electronic and thermal Energies -442.920234 Eh
Sum of electronic and thermal Enthalpies -442.919290 Eh
Sum of electronic and thermal Free Energies -442.961708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3652 -1.5493 0.0000 2.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1116 -53.9737 -61.3658 3.3773 -0.0004 0.0000

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