GENERAL INFO

Title: 000182430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Br 6 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: -594.568580550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6601 1.0810 0.0017 1.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6631 -163.1672 -164.9275 2.7713 0.0070 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -594.568575226 Eh
Zero-point correction 0.132597 Eh
Thermal correction to Energy 0.151773 Eh
Thermal correction to Enthalpy 0.152717 Eh
Thermal correction to Gibbs Free Energy 0.079258 Eh
Sum of electronic and zero-point Energies -594.435979 Eh
Sum of electronic and thermal Energies -594.416802 Eh
Sum of electronic and thermal Enthalpies -594.415858 Eh
Sum of electronic and thermal Free Energies -594.489318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6480 1.0992 0.0041 1.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5848 -163.1151 -164.9279 2.6969 0.0120 -0.0003

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