GENERAL INFO

Title: 000007145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -335.979849527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6792 -0.3563 0.0427 1.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0763 -86.5559 -74.2109 1.4464 1.5609 -6.9607

JOB |

Energies

Energy Value Units
SCF Done: -335.979865865 Eh
Zero-point correction 0.135342 Eh
Thermal correction to Energy 0.145345 Eh
Thermal correction to Enthalpy 0.146289 Eh
Thermal correction to Gibbs Free Energy 0.096097 Eh
Sum of electronic and zero-point Energies -335.844524 Eh
Sum of electronic and thermal Energies -335.834521 Eh
Sum of electronic and thermal Enthalpies -335.833576 Eh
Sum of electronic and thermal Free Energies -335.883768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1582 -1.2624 0.1201 1.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1456 -80.2772 -71.0478 10.1830 0.9395 -0.0776

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