GENERAL INFO

Title: 000037418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -361.528450948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -4.4094 0.0029 4.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4211 -102.3757 -113.1768 0.0002 -0.0008 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -361.528450946 Eh
Zero-point correction 0.114683 Eh
Thermal correction to Energy 0.127786 Eh
Thermal correction to Enthalpy 0.128730 Eh
Thermal correction to Gibbs Free Energy 0.067235 Eh
Sum of electronic and zero-point Energies -361.413768 Eh
Sum of electronic and thermal Energies -361.400665 Eh
Sum of electronic and thermal Enthalpies -361.399721 Eh
Sum of electronic and thermal Free Energies -361.461216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0018 4.4094 4.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4211 -113.1768 -94.9020 -0.0010 0.0000 -0.0104

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