GENERAL INFO

Title: 000189285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117060
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: -513.728418602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6576 0.7901 0.0003 2.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0595 -130.6443 -125.2743 -1.7086 -0.0008 -0.0068

JOB |

Energies

Energy Value Units
SCF Done: -513.728400163 Eh
Zero-point correction 0.136753 Eh
Thermal correction to Energy 0.151443 Eh
Thermal correction to Enthalpy 0.152387 Eh
Thermal correction to Gibbs Free Energy 0.090730 Eh
Sum of electronic and zero-point Energies -513.591647 Eh
Sum of electronic and thermal Energies -513.576957 Eh
Sum of electronic and thermal Enthalpies -513.576013 Eh
Sum of electronic and thermal Free Energies -513.637670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4373 1.3206 0.0003 2.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2074 -128.1523 -125.2747 -6.3914 -0.0026 -0.0063

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