GENERAL INFO

Title: 000185748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Br 2
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: -488.189915408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7228 1.5130 -0.0001 2.2929

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5797 -99.1613 -96.9402 -0.2224 -0.0001 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -488.189933942 Eh
Zero-point correction 0.157370 Eh
Thermal correction to Energy 0.168864 Eh
Thermal correction to Enthalpy 0.169808 Eh
Thermal correction to Gibbs Free Energy 0.117113 Eh
Sum of electronic and zero-point Energies -488.032563 Eh
Sum of electronic and thermal Energies -488.021070 Eh
Sum of electronic and thermal Enthalpies -488.020126 Eh
Sum of electronic and thermal Free Energies -488.072821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5745 -1.6670 0.0001 2.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7141 -97.2915 -96.9399 2.8601 0.0002 -0.0026

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