GENERAL INFO

Title: 000038386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Br 4 O 1
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: -588.865432350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0551 1.5791 0.2885 1.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8610 -132.5138 -132.2361 -2.6546 4.3163 -1.8151

JOB |

Energies

Energy Value Units
SCF Done: -588.865463615 Eh
Zero-point correction 0.140628 Eh
Thermal correction to Energy 0.157108 Eh
Thermal correction to Enthalpy 0.158052 Eh
Thermal correction to Gibbs Free Energy 0.090640 Eh
Sum of electronic and zero-point Energies -588.724836 Eh
Sum of electronic and thermal Energies -588.708356 Eh
Sum of electronic and thermal Enthalpies -588.707412 Eh
Sum of electronic and thermal Free Energies -588.774824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1609 -1.4398 0.5185 1.9208

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8265 -131.2690 -132.3666 -0.7995 -3.9199 1.9135

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