GENERAL INFO

Title: 000034343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21304
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: -335.971974670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4627 -0.7289 0.0001 3.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6985 -72.5247 -81.0758 1.0156 -0.0006 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -335.971994166 Eh
Zero-point correction 0.133256 Eh
Thermal correction to Energy 0.143857 Eh
Thermal correction to Enthalpy 0.144801 Eh
Thermal correction to Gibbs Free Energy 0.095392 Eh
Sum of electronic and zero-point Energies -335.838739 Eh
Sum of electronic and thermal Energies -335.828137 Eh
Sum of electronic and thermal Enthalpies -335.827193 Eh
Sum of electronic and thermal Free Energies -335.876602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4293 -0.8722 0.0003 3.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6630 -71.8964 -81.0760 1.1504 -0.0003 -0.0005

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