GENERAL INFO

Title: 000211151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H3BrN2
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: -428.929145596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0816 3.8436 -0.0006 3.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9510 -68.8151 -72.8017 -2.2863 0.0008 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -428.929142799 Eh
Zero-point correction 0.085219 Eh
Thermal correction to Energy 0.094736 Eh
Thermal correction to Enthalpy 0.095680 Eh
Thermal correction to Gibbs Free Energy 0.048794 Eh
Sum of electronic and zero-point Energies -428.843924 Eh
Sum of electronic and thermal Energies -428.834407 Eh
Sum of electronic and thermal Enthalpies -428.833462 Eh
Sum of electronic and thermal Free Energies -428.880349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9218 -3.7322 -0.0006 3.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7454 -73.5984 -72.8014 -4.8464 -0.0002 -0.0003

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