GENERAL INFO

Title: 000082290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52392
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: -562.152692157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.6470 -0.0001 1.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7058 -99.6795 -109.5512 -0.0005 -0.0010 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -562.152692157 Eh
Zero-point correction 0.140695 Eh
Thermal correction to Energy 0.152583 Eh
Thermal correction to Enthalpy 0.153527 Eh
Thermal correction to Gibbs Free Energy 0.100240 Eh
Sum of electronic and zero-point Energies -562.011997 Eh
Sum of electronic and thermal Energies -562.000109 Eh
Sum of electronic and thermal Enthalpies -561.999165 Eh
Sum of electronic and thermal Free Energies -562.052453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.6470 0.0001 1.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7058 -97.1870 -109.5512 0.0005 0.0010 0.0001

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