GENERAL INFO

Title: 000282643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180652
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: -1561.51226059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3385 -1.5469 -0.0002 2.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1328 -120.7392 -129.3674 -13.2563 0.0014 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1561.51234655 Eh
Zero-point correction 0.154659 Eh
Thermal correction to Energy 0.169476 Eh
Thermal correction to Enthalpy 0.170420 Eh
Thermal correction to Gibbs Free Energy 0.110861 Eh
Sum of electronic and zero-point Energies -1561.357688 Eh
Sum of electronic and thermal Energies -1561.342870 Eh
Sum of electronic and thermal Enthalpies -1561.341926 Eh
Sum of electronic and thermal Free Energies -1561.401485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5011 -1.3900 0.0002 2.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9043 -119.1079 -129.3694 12.0246 0.0011 0.0021

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