GENERAL INFO

Title: 000076158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 2 O 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: -485.065737914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5854 -1.0225 0.0004 1.1782

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3282 -87.3778 -89.7933 15.7799 -0.0033 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -485.065716333 Eh
Zero-point correction 0.118530 Eh
Thermal correction to Energy 0.130658 Eh
Thermal correction to Enthalpy 0.131602 Eh
Thermal correction to Gibbs Free Energy 0.077951 Eh
Sum of electronic and zero-point Energies -484.947187 Eh
Sum of electronic and thermal Energies -484.935059 Eh
Sum of electronic and thermal Enthalpies -484.934114 Eh
Sum of electronic and thermal Free Energies -484.987766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9041 -0.7557 0.0004 1.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7727 -95.8830 -89.7929 -15.0776 -0.0013 0.0035

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