GENERAL INFO

Title: 000024905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16552
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: -376.094344445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1832 1.9379 0.0002 4.6103

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9227 -57.1564 -73.0121 1.9001 0.0003 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -376.094382688 Eh
Zero-point correction 0.117693 Eh
Thermal correction to Energy 0.125512 Eh
Thermal correction to Enthalpy 0.126456 Eh
Thermal correction to Gibbs Free Energy 0.083967 Eh
Sum of electronic and zero-point Energies -375.976689 Eh
Sum of electronic and thermal Energies -375.968871 Eh
Sum of electronic and thermal Enthalpies -375.967926 Eh
Sum of electronic and thermal Free Energies -376.010416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3871 1.4185 0.0002 4.6107

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0595 -57.5039 -73.0115 4.3416 0.0007 0.0004

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