GENERAL INFO

Title: 000022044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -376.058030480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2949 -0.9257 1.0664 4.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8227 -68.0904 -67.0107 -5.1500 0.7645 -7.1065

JOB |

Energies

Energy Value Units
SCF Done: -376.058023765 Eh
Zero-point correction 0.114975 Eh
Thermal correction to Energy 0.124029 Eh
Thermal correction to Enthalpy 0.124973 Eh
Thermal correction to Gibbs Free Energy 0.078651 Eh
Sum of electronic and zero-point Energies -375.943049 Eh
Sum of electronic and thermal Energies -375.933995 Eh
Sum of electronic and thermal Enthalpies -375.933051 Eh
Sum of electronic and thermal Free Energies -375.979373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8413 -2.1865 0.9509 4.5212

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2544 -76.4491 -62.8396 -3.0678 2.4065 -5.0505

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