GENERAL INFO

Title: 000255036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6BrCl2NO
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: -1561.48721367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0670 0.9504 -0.0018 5.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3404 -129.4450 -129.7047 5.6338 0.0067 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1561.48720947 Eh
Zero-point correction 0.153556 Eh
Thermal correction to Energy 0.168980 Eh
Thermal correction to Enthalpy 0.169924 Eh
Thermal correction to Gibbs Free Energy 0.109378 Eh
Sum of electronic and zero-point Energies -1561.333653 Eh
Sum of electronic and thermal Energies -1561.318230 Eh
Sum of electronic and thermal Enthalpies -1561.317286 Eh
Sum of electronic and thermal Free Energies -1561.377831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1461 -0.2975 0.0014 5.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0682 -128.0163 -129.7039 -10.3092 -0.0078 -0.0016

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