GENERAL INFO

Title: 000238692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3BrINO2
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: -459.806556450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2215 -1.3367 0.0003 3.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9310 -79.6486 -87.6701 -2.3902 0.0014 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -459.806495430 Eh
Zero-point correction 0.079294 Eh
Thermal correction to Energy 0.089454 Eh
Thermal correction to Enthalpy 0.090398 Eh
Thermal correction to Gibbs Free Energy 0.040098 Eh
Sum of electronic and zero-point Energies -459.727201 Eh
Sum of electronic and thermal Energies -459.717041 Eh
Sum of electronic and thermal Enthalpies -459.716097 Eh
Sum of electronic and thermal Free Energies -459.766398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9454 1.8680 0.0003 3.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3921 -79.9022 -87.6704 -7.4132 -0.0018 0.0002

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