GENERAL INFO

Title: 000069106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Br 3 N 1
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -325.533598587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3882 -3.4505 0.0012 3.4723

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2784 -72.5001 -90.5964 2.6845 -0.0011 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -325.533686675 Eh
Zero-point correction 0.084961 Eh
Thermal correction to Energy 0.095342 Eh
Thermal correction to Enthalpy 0.096286 Eh
Thermal correction to Gibbs Free Energy 0.046082 Eh
Sum of electronic and zero-point Energies -325.448725 Eh
Sum of electronic and thermal Energies -325.438345 Eh
Sum of electronic and thermal Enthalpies -325.437401 Eh
Sum of electronic and thermal Free Energies -325.487605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1128 3.4697 0.0012 3.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6602 -69.0799 -90.5967 0.7732 0.0004 0.0059

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