GENERAL INFO

Title: 000007807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5825
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: -299.980282742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5072 0.0000 0.0013 4.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5932 -48.5831 -61.8902 0.0002 0.0048 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -299.980282740 Eh
Zero-point correction 0.104893 Eh
Thermal correction to Energy 0.112391 Eh
Thermal correction to Enthalpy 0.113335 Eh
Thermal correction to Gibbs Free Energy 0.072100 Eh
Sum of electronic and zero-point Energies -299.875389 Eh
Sum of electronic and thermal Energies -299.867892 Eh
Sum of electronic and thermal Enthalpies -299.866948 Eh
Sum of electronic and thermal Free Energies -299.908183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5072 0.0000 -0.0013 4.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3218 -48.5831 -61.8902 -0.0001 -0.0058 -0.0001

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