GENERAL INFO

Title: 000291523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181802
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: -505.319340913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0761 -0.8830 0.0003 5.1523

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4438 -82.5676 -80.3443 7.8278 -0.0023 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -505.319335544 Eh
Zero-point correction 0.115006 Eh
Thermal correction to Energy 0.124260 Eh
Thermal correction to Enthalpy 0.125204 Eh
Thermal correction to Gibbs Free Energy 0.079108 Eh
Sum of electronic and zero-point Energies -505.204330 Eh
Sum of electronic and thermal Energies -505.195076 Eh
Sum of electronic and thermal Enthalpies -505.194132 Eh
Sum of electronic and thermal Free Energies -505.240227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0890 0.8052 0.0001 5.1523

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8617 -82.2563 -80.3441 7.0461 0.0002 -0.0004

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