GENERAL INFO

Title: 000153878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98011
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: -488.185519920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2638 2.5643 -0.0001 2.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3344 -98.2452 -96.9305 6.9058 0.0003 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -488.185519404 Eh
Zero-point correction 0.157446 Eh
Thermal correction to Energy 0.168908 Eh
Thermal correction to Enthalpy 0.169852 Eh
Thermal correction to Gibbs Free Energy 0.117454 Eh
Sum of electronic and zero-point Energies -488.028074 Eh
Sum of electronic and thermal Energies -488.016612 Eh
Sum of electronic and thermal Enthalpies -488.015667 Eh
Sum of electronic and thermal Free Energies -488.068065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7268 2.2781 0.0001 2.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6937 -92.7345 -96.9298 -4.3906 0.0010 0.0026

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