GENERAL INFO

Title: 000072784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -406.007403621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4763 0.3611 0.0000 0.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5608 -72.6722 -84.7882 -5.2747 0.0005 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -406.007444135 Eh
Zero-point correction 0.113756 Eh
Thermal correction to Energy 0.124935 Eh
Thermal correction to Enthalpy 0.125879 Eh
Thermal correction to Gibbs Free Energy 0.074068 Eh
Sum of electronic and zero-point Energies -405.893689 Eh
Sum of electronic and thermal Energies -405.882509 Eh
Sum of electronic and thermal Enthalpies -405.881565 Eh
Sum of electronic and thermal Free Energies -405.933376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5062 -0.3185 0.0000 0.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2009 -72.3338 -84.7875 3.0339 -0.0006 0.0019

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