GENERAL INFO

Title: 000047643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -562.152723573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3327 0.1845 0.0000 0.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6033 -95.0141 -109.5416 6.8205 0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -562.152708203 Eh
Zero-point correction 0.140664 Eh
Thermal correction to Energy 0.152577 Eh
Thermal correction to Enthalpy 0.153521 Eh
Thermal correction to Gibbs Free Energy 0.100195 Eh
Sum of electronic and zero-point Energies -562.012045 Eh
Sum of electronic and thermal Energies -562.000131 Eh
Sum of electronic and thermal Enthalpies -561.999187 Eh
Sum of electronic and thermal Free Energies -562.052513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3494 -0.1481 0.0000 0.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8146 -93.8496 -109.5423 -5.0148 -0.0001 0.0003

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