GENERAL INFO

Title: 000036023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24052
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: -376.060763355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4174 1.0854 0.3552 1.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3294 -65.4375 -66.7527 12.0291 4.6028 4.2738

JOB |

Energies

Energy Value Units
SCF Done: -376.060708062 Eh
Zero-point correction 0.114559 Eh
Thermal correction to Energy 0.123767 Eh
Thermal correction to Enthalpy 0.124711 Eh
Thermal correction to Gibbs Free Energy 0.077610 Eh
Sum of electronic and zero-point Energies -375.946149 Eh
Sum of electronic and thermal Energies -375.936941 Eh
Sum of electronic and thermal Enthalpies -375.935997 Eh
Sum of electronic and thermal Free Energies -375.983098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7195 -0.5885 0.1036 1.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8821 -56.5410 -69.8041 -4.1960 0.4758 -0.0675

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