GENERAL INFO

Title: 000286256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6BrClN2
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: -928.801516086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2419 0.6620 1.8713 1.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0949 -89.7981 -92.4749 -6.7612 6.8517 0.3638

JOB |

Energies

Energy Value Units
SCF Done: -928.801486546 Eh
Zero-point correction 0.128979 Eh
Thermal correction to Energy 0.139925 Eh
Thermal correction to Enthalpy 0.140869 Eh
Thermal correction to Gibbs Free Energy 0.089340 Eh
Sum of electronic and zero-point Energies -928.672508 Eh
Sum of electronic and thermal Energies -928.661562 Eh
Sum of electronic and thermal Enthalpies -928.660618 Eh
Sum of electronic and thermal Free Energies -928.712146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3776 0.7356 1.8206 1.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1815 -89.3498 -90.4354 -6.7947 5.2498 -0.3368

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