GENERAL INFO

Title: 000289973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4HBrCl2N2
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: -1195.48270592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0770 1.5959 -0.0001 2.6193

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9563 -75.1170 -73.6946 -2.7637 -0.0006 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1195.48262560 Eh
Zero-point correction 0.045093 Eh
Thermal correction to Energy 0.053239 Eh
Thermal correction to Enthalpy 0.054183 Eh
Thermal correction to Gibbs Free Energy 0.009636 Eh
Sum of electronic and zero-point Energies -1195.437533 Eh
Sum of electronic and thermal Energies -1195.429387 Eh
Sum of electronic and thermal Enthalpies -1195.428443 Eh
Sum of electronic and thermal Free Energies -1195.472990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2724 -1.3030 -0.0001 2.6194

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0881 -75.7024 -73.6948 -2.0913 0.0008 0.0002

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