GENERAL INFO

Title: 000123057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 1 F 3
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: -620.691232467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2887 1.0360 -1.2438 4.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3691 -78.6601 -79.9792 -1.5138 -0.8444 6.2662

JOB |

Energies

Energy Value Units
SCF Done: -620.691242507 Eh
Zero-point correction 0.120424 Eh
Thermal correction to Energy 0.131376 Eh
Thermal correction to Enthalpy 0.132320 Eh
Thermal correction to Gibbs Free Energy 0.081367 Eh
Sum of electronic and zero-point Energies -620.570818 Eh
Sum of electronic and thermal Energies -620.559866 Eh
Sum of electronic and thermal Enthalpies -620.558922 Eh
Sum of electronic and thermal Free Energies -620.609876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5787 4.1609 1.0998 4.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8526 -73.4991 -77.8539 -5.4422 5.2287 -0.0670

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