GENERAL INFO

Title: 000282582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4Br2O3
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: -482.883302520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8804 -0.5534 -0.8382 3.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7759 -98.2106 -79.1831 -5.6866 3.6735 -0.7408

JOB |

Energies

Energy Value Units
SCF Done: -482.883251984 Eh
Zero-point correction 0.088372 Eh
Thermal correction to Energy 0.099802 Eh
Thermal correction to Enthalpy 0.100746 Eh
Thermal correction to Gibbs Free Energy 0.048779 Eh
Sum of electronic and zero-point Energies -482.794880 Eh
Sum of electronic and thermal Energies -482.783450 Eh
Sum of electronic and thermal Enthalpies -482.782506 Eh
Sum of electronic and thermal Free Energies -482.834473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8655 1.0075 0.2799 3.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0172 -95.7439 -77.6647 8.8779 -5.1384 1.3842

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