GENERAL INFO

Title: 000154383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Br 4
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: -513.743636814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2096 0.0000 0.0000 1.2096

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2754 -122.0669 -132.8120 -0.0005 0.0007 -3.5860

JOB |

Energies

Energy Value Units
SCF Done: -513.743631315 Eh
Zero-point correction 0.137383 Eh
Thermal correction to Energy 0.152746 Eh
Thermal correction to Enthalpy 0.153690 Eh
Thermal correction to Gibbs Free Energy 0.089759 Eh
Sum of electronic and zero-point Energies -513.606248 Eh
Sum of electronic and thermal Energies -513.590885 Eh
Sum of electronic and thermal Enthalpies -513.589941 Eh
Sum of electronic and thermal Free Energies -513.653872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2096 0.0000 0.0000 1.2096

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5372 -122.6917 -132.1873 0.0000 0.0002 -4.3793

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