GENERAL INFO

Title: 000012158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Br 1 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: -355.225201060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4243 1.0014 0.2640 5.5223

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9507 -55.6075 -65.2452 0.0734 -0.6882 0.0998

JOB |

Energies

Energy Value Units
SCF Done: -355.225185041 Eh
Zero-point correction 0.120855 Eh
Thermal correction to Energy 0.129926 Eh
Thermal correction to Enthalpy 0.130870 Eh
Thermal correction to Gibbs Free Energy 0.085788 Eh
Sum of electronic and zero-point Energies -355.104330 Eh
Sum of electronic and thermal Energies -355.095259 Eh
Sum of electronic and thermal Enthalpies -355.094315 Eh
Sum of electronic and thermal Free Energies -355.139397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4778 0.6970 0.0328 5.5220

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8917 -55.5371 -65.2852 -0.7627 -0.1264 0.0226

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