GENERAL INFO

Title: 000236266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6Br4N2
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: -546.996291470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9843 0.0000 0.0000 3.9843

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8912 -137.1530 -132.4998 0.0003 -0.0001 -2.2364

JOB |

Energies

Energy Value Units
SCF Done: -546.996288568 Eh
Zero-point correction 0.136247 Eh
Thermal correction to Energy 0.151801 Eh
Thermal correction to Enthalpy 0.152745 Eh
Thermal correction to Gibbs Free Energy 0.087509 Eh
Sum of electronic and zero-point Energies -546.860041 Eh
Sum of electronic and thermal Energies -546.844488 Eh
Sum of electronic and thermal Enthalpies -546.843544 Eh
Sum of electronic and thermal Free Energies -546.908780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.9842 0.0000 3.9842

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1031 -103.6348 -132.5496 0.0001 -2.2868 0.0000

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