GENERAL INFO

Title: 000219988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6BrNO2
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: -602.414672105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4482 -1.3295 -0.0023 3.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7403 -76.8278 -92.0822 -8.4353 0.0089 -0.0337

JOB |

Energies

Energy Value Units
SCF Done: -602.414657730 Eh
Zero-point correction 0.136071 Eh
Thermal correction to Energy 0.146379 Eh
Thermal correction to Enthalpy 0.147323 Eh
Thermal correction to Gibbs Free Energy 0.098694 Eh
Sum of electronic and zero-point Energies -602.278587 Eh
Sum of electronic and thermal Energies -602.268279 Eh
Sum of electronic and thermal Enthalpies -602.267335 Eh
Sum of electronic and thermal Free Energies -602.315964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6009 -0.8311 -0.0022 3.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6862 -75.1660 -92.0823 -5.3977 0.0035 -0.0410

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