GENERAL INFO

Title: 000097249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63694
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: -376.070788831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4530 -3.2714 1.6935 4.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1941 -63.4843 -68.2783 -3.5552 -5.5886 3.7223

JOB |

Energies

Energy Value Units
SCF Done: -376.070795714 Eh
Zero-point correction 0.115426 Eh
Thermal correction to Energy 0.124449 Eh
Thermal correction to Enthalpy 0.125393 Eh
Thermal correction to Gibbs Free Energy 0.078851 Eh
Sum of electronic and zero-point Energies -375.955370 Eh
Sum of electronic and thermal Energies -375.946347 Eh
Sum of electronic and thermal Enthalpies -375.945403 Eh
Sum of electronic and thermal Free Energies -375.991945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3386 3.9240 1.5485 4.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5413 -65.9096 -66.1118 -11.7484 3.6453 -2.4852

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