GENERAL INFO

Title: 000225524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6BrCl2NO
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: -1371.20827029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1412 1.8689 0.4070 1.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4324 -106.2306 -100.2064 -6.7255 -2.2256 -0.8269

JOB |

Energies

Energy Value Units
SCF Done: -1371.20828762 Eh
Zero-point correction 0.123901 Eh
Thermal correction to Energy 0.136664 Eh
Thermal correction to Enthalpy 0.137608 Eh
Thermal correction to Gibbs Free Energy 0.081383 Eh
Sum of electronic and zero-point Energies -1371.084387 Eh
Sum of electronic and thermal Energies -1371.071624 Eh
Sum of electronic and thermal Enthalpies -1371.070680 Eh
Sum of electronic and thermal Free Energies -1371.126905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5596 1.8344 0.0051 1.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0416 -100.0488 -100.1920 -12.0335 0.0681 -0.0002

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