GENERAL INFO

Title: 000285091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8BrNO2
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: -603.707602537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7703 5.9055 0.0014 6.1651

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2864 -80.1532 -93.7050 6.7054 0.0008 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -603.707627566 Eh
Zero-point correction 0.158877 Eh
Thermal correction to Energy 0.171477 Eh
Thermal correction to Enthalpy 0.172421 Eh
Thermal correction to Gibbs Free Energy 0.118181 Eh
Sum of electronic and zero-point Energies -603.548751 Eh
Sum of electronic and thermal Energies -603.536151 Eh
Sum of electronic and thermal Enthalpies -603.535207 Eh
Sum of electronic and thermal Free Energies -603.589447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3641 5.1666 0.0014 6.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4749 -72.8217 -93.7055 0.4612 -0.0019 0.0038

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