GENERAL INFO

Title: 000243556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Br2O
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: -563.334305651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2740 1.5477 -0.0002 2.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3924 -107.2213 -102.3937 7.6072 -0.0006 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -563.334307485 Eh
Zero-point correction 0.160985 Eh
Thermal correction to Energy 0.173673 Eh
Thermal correction to Enthalpy 0.174617 Eh
Thermal correction to Gibbs Free Energy 0.119493 Eh
Sum of electronic and zero-point Energies -563.173322 Eh
Sum of electronic and thermal Energies -563.160635 Eh
Sum of electronic and thermal Enthalpies -563.159691 Eh
Sum of electronic and thermal Free Energies -563.214815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2569 -1.5725 0.0002 2.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3261 -107.3906 -102.3937 -5.8045 0.0002 0.0018

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