GENERAL INFO

Title: 000230781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10Br2O
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: -564.540398212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4586 -0.0222 -0.9321 2.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4227 -101.1273 -111.9385 0.4384 3.8491 2.8307

JOB |

Energies

Energy Value Units
SCF Done: -564.540456635 Eh
Zero-point correction 0.184882 Eh
Thermal correction to Energy 0.198673 Eh
Thermal correction to Enthalpy 0.199617 Eh
Thermal correction to Gibbs Free Energy 0.141880 Eh
Sum of electronic and zero-point Energies -564.355574 Eh
Sum of electronic and thermal Energies -564.341784 Eh
Sum of electronic and thermal Enthalpies -564.340840 Eh
Sum of electronic and thermal Free Energies -564.398576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3054 -0.4806 -1.1700 2.6296

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0009 -100.9892 -111.0738 -1.0911 -6.5335 -1.6603

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