GENERAL INFO

Title: 000094878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -486.034346789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3093 -1.9924 0.0223 3.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6501 -85.7398 -98.5292 -5.9078 0.1547 -0.3226

JOB |

Energies

Energy Value Units
SCF Done: -486.034370148 Eh
Zero-point correction 0.127951 Eh
Thermal correction to Energy 0.139477 Eh
Thermal correction to Enthalpy 0.140421 Eh
Thermal correction to Gibbs Free Energy 0.088387 Eh
Sum of electronic and zero-point Energies -485.906419 Eh
Sum of electronic and thermal Energies -485.894893 Eh
Sum of electronic and thermal Enthalpies -485.893949 Eh
Sum of electronic and thermal Free Energies -485.945983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9348 3.3427 0.0037 3.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1231 -76.1933 -98.5369 -3.9060 0.0040 0.0101

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