GENERAL INFO

Title: 000061948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -367.985936868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1664 -0.1896 -2.7925 3.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6563 -80.9519 -79.1712 6.7193 4.5697 -1.6469

JOB |

Energies

Energy Value Units
SCF Done: -367.985926170 Eh
Zero-point correction 0.107494 Eh
Thermal correction to Energy 0.119165 Eh
Thermal correction to Enthalpy 0.120109 Eh
Thermal correction to Gibbs Free Energy 0.066797 Eh
Sum of electronic and zero-point Energies -367.878433 Eh
Sum of electronic and thermal Energies -367.866761 Eh
Sum of electronic and thermal Enthalpies -367.865817 Eh
Sum of electronic and thermal Free Energies -367.919129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9904 -2.7013 -2.0619 3.5397

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1173 -91.5589 -85.2219 10.2492 -4.5765 6.0348

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