GENERAL INFO

Title: 000285017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10BrNO2
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: -757.014720750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3675 2.4271 -0.5063 7.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3895 -105.7155 -117.8442 -3.1132 0.8608 -3.3199

JOB |

Energies

Energy Value Units
SCF Done: -757.014812694 Eh
Zero-point correction 0.202450 Eh
Thermal correction to Energy 0.218029 Eh
Thermal correction to Enthalpy 0.218973 Eh
Thermal correction to Gibbs Free Energy 0.156026 Eh
Sum of electronic and zero-point Energies -756.812362 Eh
Sum of electronic and thermal Energies -756.796783 Eh
Sum of electronic and thermal Enthalpies -756.795839 Eh
Sum of electronic and thermal Free Energies -756.858787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9682 3.4473 0.0020 7.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0914 -101.2151 -118.7004 -0.0179 0.0128 -0.0167

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