GENERAL INFO

Title: 000035156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 6 N 3
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: -474.399817424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2300 1.2808 -0.0002 1.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0016 -139.7895 -139.3942 0.2901 0.0008 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -474.399803182 Eh
Zero-point correction 0.086189 Eh
Thermal correction to Energy 0.103404 Eh
Thermal correction to Enthalpy 0.104348 Eh
Thermal correction to Gibbs Free Energy 0.030897 Eh
Sum of electronic and zero-point Energies -474.313615 Eh
Sum of electronic and thermal Energies -474.296400 Eh
Sum of electronic and thermal Enthalpies -474.295455 Eh
Sum of electronic and thermal Free Energies -474.368906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2046 -1.3046 0.0002 1.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6760 -139.4046 -139.3938 -0.4248 -0.0008 -0.0006

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