GENERAL INFO

Title: 000154302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Br 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: -488.193115523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9371 0.9983 1.2018 2.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7057 -100.0902 -99.5202 5.3777 -7.5294 -3.5237

JOB |

Energies

Energy Value Units
SCF Done: -488.193106666 Eh
Zero-point correction 0.157850 Eh
Thermal correction to Energy 0.170041 Eh
Thermal correction to Enthalpy 0.170985 Eh
Thermal correction to Gibbs Free Energy 0.116374 Eh
Sum of electronic and zero-point Energies -488.035257 Eh
Sum of electronic and thermal Energies -488.023066 Eh
Sum of electronic and thermal Enthalpies -488.022122 Eh
Sum of electronic and thermal Free Energies -488.076732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6743 1.1446 1.4429 2.4891

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0978 -88.9969 -101.3875 8.5121 -2.1057 -3.5616

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