GENERAL INFO

Title: 000034344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21303
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: -335.977295129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2472 -1.0889 -0.0083 1.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8764 -71.9401 -81.1189 4.3098 -0.0007 -0.0345

JOB |

Energies

Energy Value Units
SCF Done: -335.977292575 Eh
Zero-point correction 0.133186 Eh
Thermal correction to Energy 0.143852 Eh
Thermal correction to Enthalpy 0.144796 Eh
Thermal correction to Gibbs Free Energy 0.095118 Eh
Sum of electronic and zero-point Energies -335.844107 Eh
Sum of electronic and thermal Energies -335.833441 Eh
Sum of electronic and thermal Enthalpies -335.832497 Eh
Sum of electronic and thermal Free Energies -335.882174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8352 1.4300 0.0006 1.6560

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6094 -68.5280 -81.1192 -2.2809 -0.0013 0.0008

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