GENERAL INFO

Title: 000027768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Br 2 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: -486.037609516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6902 -2.9867 0.0002 3.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3235 -81.7927 -98.5882 -12.4033 0.0010 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -486.037583618 Eh
Zero-point correction 0.128178 Eh
Thermal correction to Energy 0.139491 Eh
Thermal correction to Enthalpy 0.140435 Eh
Thermal correction to Gibbs Free Energy 0.088937 Eh
Sum of electronic and zero-point Energies -485.909406 Eh
Sum of electronic and thermal Energies -485.898093 Eh
Sum of electronic and thermal Enthalpies -485.897149 Eh
Sum of electronic and thermal Free Energies -485.948647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0122 3.2788 0.0002 3.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3532 -73.9511 -98.5874 -10.3596 -0.0009 0.0013

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