GENERAL INFO

Title: 000034894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 Br 6 N 4
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: -721.154290871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6294 -2.0418 0.1764 5.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9065 -172.9428 -177.1085 5.2740 0.3216 0.7583

JOB |

Energies

Energy Value Units
SCF Done: -721.154181049 Eh
Zero-point correction 0.152666 Eh
Thermal correction to Energy 0.173922 Eh
Thermal correction to Enthalpy 0.174866 Eh
Thermal correction to Gibbs Free Energy 0.095775 Eh
Sum of electronic and zero-point Energies -721.001515 Eh
Sum of electronic and thermal Energies -720.980259 Eh
Sum of electronic and thermal Enthalpies -720.979315 Eh
Sum of electronic and thermal Free Energies -721.058406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9654 4.1031 -0.1123 5.0637

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4023 -158.8115 -177.0488 -11.7020 0.2284 0.7807

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