GENERAL INFO

Title: 000011562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Br 1 N 1
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: -299.981092329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8559 -0.3840 -0.0011 3.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0526 -47.8421 -61.9005 4.8209 0.0039 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -299.981090866 Eh
Zero-point correction 0.104995 Eh
Thermal correction to Energy 0.112426 Eh
Thermal correction to Enthalpy 0.113370 Eh
Thermal correction to Gibbs Free Energy 0.072268 Eh
Sum of electronic and zero-point Energies -299.876096 Eh
Sum of electronic and thermal Energies -299.868665 Eh
Sum of electronic and thermal Enthalpies -299.867721 Eh
Sum of electronic and thermal Free Energies -299.908823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7069 -1.1289 0.0011 3.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5872 -46.4489 -61.9009 -4.5262 0.0052 -0.0013

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