GENERAL INFO

Title: 000015697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Br 2 N 1
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: -581.561380190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0648 -2.2156 0.0198 2.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0299 -89.1526 -117.7721 4.6246 -0.0410 -0.3665

JOB |

Energies

Energy Value Units
SCF Done: -581.561390509 Eh
Zero-point correction 0.180780 Eh
Thermal correction to Energy 0.194788 Eh
Thermal correction to Enthalpy 0.195732 Eh
Thermal correction to Gibbs Free Energy 0.138001 Eh
Sum of electronic and zero-point Energies -581.380610 Eh
Sum of electronic and thermal Energies -581.366603 Eh
Sum of electronic and thermal Enthalpies -581.365659 Eh
Sum of electronic and thermal Free Energies -581.423389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0224 2.2164 0.0075 2.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1901 -88.0765 -117.7767 -3.8778 -0.0116 0.0195

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