GENERAL INFO

Title: 000023127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Br 1 N 1 O 2
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: -717.795068931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4911 -0.6193 0.0017 4.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9294 -93.5330 -109.1879 -1.5309 0.0087 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -717.795086054 Eh
Zero-point correction 0.176020 Eh
Thermal correction to Energy 0.189381 Eh
Thermal correction to Enthalpy 0.190325 Eh
Thermal correction to Gibbs Free Energy 0.134288 Eh
Sum of electronic and zero-point Energies -717.619066 Eh
Sum of electronic and thermal Energies -717.605706 Eh
Sum of electronic and thermal Enthalpies -717.604761 Eh
Sum of electronic and thermal Free Energies -717.660798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4662 0.7796 0.0017 4.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4075 -93.5998 -109.1880 -3.9264 -0.0103 -0.0013

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