GENERAL INFO

Title: 000067862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40896
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: -443.003559828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0358 0.9653 -0.0001 1.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0824 -52.5675 -61.3091 -4.2148 -0.0004 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -443.003630169 Eh
Zero-point correction 0.072006 Eh
Thermal correction to Energy 0.079644 Eh
Thermal correction to Enthalpy 0.080588 Eh
Thermal correction to Gibbs Free Energy 0.038342 Eh
Sum of electronic and zero-point Energies -442.931624 Eh
Sum of electronic and thermal Energies -442.923986 Eh
Sum of electronic and thermal Enthalpies -442.923042 Eh
Sum of electronic and thermal Free Energies -442.965288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3458 0.4385 -0.0001 1.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9921 -58.1632 -61.3092 -8.9533 -0.0005 0.0003

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