GENERAL INFO

Title: 000097095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Br 2 N 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: -672.640160828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1896 0.7344 1.8515 2.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2243 -121.0854 -117.5040 2.5379 -1.4297 1.0435

JOB |

Energies

Energy Value Units
SCF Done: -672.640153192 Eh
Zero-point correction 0.171115 Eh
Thermal correction to Energy 0.185965 Eh
Thermal correction to Enthalpy 0.186909 Eh
Thermal correction to Gibbs Free Energy 0.125286 Eh
Sum of electronic and zero-point Energies -672.469038 Eh
Sum of electronic and thermal Energies -672.454188 Eh
Sum of electronic and thermal Enthalpies -672.453244 Eh
Sum of electronic and thermal Free Energies -672.514868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2401 1.9609 0.0115 2.3202

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5560 -113.2048 -121.7371 -0.5321 0.1723 0.0580

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