GENERAL INFO

Title: 000154516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97627
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: -513.735983281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8573 -1.9148 -1.8137 2.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3726 -126.2925 -127.1895 2.6792 -7.4830 -0.1684

JOB |

Energies

Energy Value Units
SCF Done: -513.735992232 Eh
Zero-point correction 0.136922 Eh
Thermal correction to Energy 0.151501 Eh
Thermal correction to Enthalpy 0.152445 Eh
Thermal correction to Gibbs Free Energy 0.091114 Eh
Sum of electronic and zero-point Energies -513.599070 Eh
Sum of electronic and thermal Energies -513.584491 Eh
Sum of electronic and thermal Enthalpies -513.583547 Eh
Sum of electronic and thermal Free Energies -513.644878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7150 -1.5095 2.2141 2.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2608 -124.7854 -123.8185 -2.4609 -7.7931 -0.7810

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