GENERAL INFO

Title: 000147563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Br 2 N 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: -598.789749854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.7109 -0.0011 3.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8197 -106.2924 -119.7582 -0.0021 6.0698 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -598.789753610 Eh
Zero-point correction 0.190916 Eh
Thermal correction to Energy 0.206138 Eh
Thermal correction to Enthalpy 0.207082 Eh
Thermal correction to Gibbs Free Energy 0.146566 Eh
Sum of electronic and zero-point Energies -598.598837 Eh
Sum of electronic and thermal Energies -598.583616 Eh
Sum of electronic and thermal Enthalpies -598.582672 Eh
Sum of electronic and thermal Free Energies -598.643188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.7108 0.0010 3.7108

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8295 -100.2812 -118.7458 0.0018 -8.9598 0.0014

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