GENERAL INFO

Title: 000265039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6BrCl2NO2
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: -1636.54326287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5295 2.3908 -1.5992 2.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4320 -138.7596 -132.9947 6.5961 -1.1739 -3.9834

JOB |

Energies

Energy Value Units
SCF Done: -1636.54327034 Eh
Zero-point correction 0.156576 Eh
Thermal correction to Energy 0.172692 Eh
Thermal correction to Enthalpy 0.173636 Eh
Thermal correction to Gibbs Free Energy 0.110073 Eh
Sum of electronic and zero-point Energies -1636.386695 Eh
Sum of electronic and thermal Energies -1636.370579 Eh
Sum of electronic and thermal Enthalpies -1636.369634 Eh
Sum of electronic and thermal Free Energies -1636.433198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5463 -2.1505 -1.9048 2.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7571 -142.0776 -131.7641 7.0543 2.2479 2.0982

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