GENERAL INFO

Title: 000202974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Br 1 N 2
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: -587.183490433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5137 3.5194 0.6285 5.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1621 -84.6783 -103.4150 3.4679 -3.9812 -2.5720

JOB |

Energies

Energy Value Units
SCF Done: -587.183545967 Eh
Zero-point correction 0.224774 Eh
Thermal correction to Energy 0.237951 Eh
Thermal correction to Enthalpy 0.238895 Eh
Thermal correction to Gibbs Free Energy 0.184561 Eh
Sum of electronic and zero-point Energies -586.958772 Eh
Sum of electronic and thermal Energies -586.945595 Eh
Sum of electronic and thermal Enthalpies -586.944651 Eh
Sum of electronic and thermal Free Energies -586.998985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0884 2.6034 -0.6994 5.7584

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1942 -82.6185 -103.3817 2.5633 -3.9875 3.1210

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