GENERAL INFO

Title: 000022216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Br 2 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: -251.441753237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0162 1.6119 0.0004 1.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2503 -50.3504 -60.9198 0.3893 0.0006 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -251.441750173 Eh
Zero-point correction 0.050001 Eh
Thermal correction to Energy 0.056517 Eh
Thermal correction to Enthalpy 0.057461 Eh
Thermal correction to Gibbs Free Energy 0.016539 Eh
Sum of electronic and zero-point Energies -251.391749 Eh
Sum of electronic and thermal Energies -251.385233 Eh
Sum of electronic and thermal Enthalpies -251.384289 Eh
Sum of electronic and thermal Free Energies -251.425211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6119 0.0062 -0.0004 1.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3116 -61.2432 -60.9198 1.8181 -0.0017 -0.0009

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