GENERAL INFO

Title: 000285481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5Br2NO
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: -387.907082279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8726 0.8964 -0.0010 4.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6777 -71.0387 -78.2310 11.0518 -0.0037 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -387.907087149 Eh
Zero-point correction 0.098293 Eh
Thermal correction to Energy 0.107664 Eh
Thermal correction to Enthalpy 0.108608 Eh
Thermal correction to Gibbs Free Energy 0.061251 Eh
Sum of electronic and zero-point Energies -387.808794 Eh
Sum of electronic and thermal Energies -387.799423 Eh
Sum of electronic and thermal Enthalpies -387.798479 Eh
Sum of electronic and thermal Free Energies -387.845836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8529 0.9965 0.0002 4.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1752 -69.2204 -78.2309 14.1090 -0.0006 0.0004

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