GENERAL INFO

Title: 000192748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 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: -237.431597449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -1.8831 -2.1006 2.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9018 -44.0747 -40.3113 -0.0018 0.0003 -1.0494

JOB |

Energies

Energy Value Units
SCF Done: -237.431604236 Eh
Zero-point correction 0.033413 Eh
Thermal correction to Energy 0.039541 Eh
Thermal correction to Enthalpy 0.040485 Eh
Thermal correction to Gibbs Free Energy 0.001809 Eh
Sum of electronic and zero-point Energies -237.398191 Eh
Sum of electronic and thermal Energies -237.392064 Eh
Sum of electronic and thermal Enthalpies -237.391119 Eh
Sum of electronic and thermal Free Energies -237.429795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7206 -0.0007 2.2358 2.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1334 -54.9020 -40.4050 -0.0033 -3.3897 0.0004

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