GENERAL INFO

Title: 000270906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5BrN2O
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: -505.308433205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9811 0.7385 -0.0012 4.0490

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8043 -74.6351 -80.4298 -7.5062 0.0038 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -505.308432718 Eh
Zero-point correction 0.115675 Eh
Thermal correction to Energy 0.125025 Eh
Thermal correction to Enthalpy 0.125969 Eh
Thermal correction to Gibbs Free Energy 0.079736 Eh
Sum of electronic and zero-point Energies -505.192757 Eh
Sum of electronic and thermal Energies -505.183408 Eh
Sum of electronic and thermal Enthalpies -505.182464 Eh
Sum of electronic and thermal Free Energies -505.228697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9100 1.0495 0.0012 4.0484

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1018 -69.8364 -80.4303 1.5641 -0.0047 -0.0015

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