GENERAL INFO

Title: 000068007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40752
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: -383.108155558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4676 -2.1314 -1.7145 2.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9252 -57.6105 -62.6626 2.7350 -5.9798 -2.1172

JOB |

Energies

Energy Value Units
SCF Done: -383.108162720 Eh
Zero-point correction 0.108670 Eh
Thermal correction to Energy 0.116765 Eh
Thermal correction to Enthalpy 0.117709 Eh
Thermal correction to Gibbs Free Energy 0.073505 Eh
Sum of electronic and zero-point Energies -382.999493 Eh
Sum of electronic and thermal Energies -382.991398 Eh
Sum of electronic and thermal Enthalpies -382.990454 Eh
Sum of electronic and thermal Free Energies -383.034658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9176 2.1611 1.4790 2.7748

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7426 -58.0528 -60.5541 -5.6587 3.9381 -1.6173

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