GENERAL INFO

Title: 000238706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145271
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: -459.806525674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4681 -1.6968 -0.0002 3.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6581 -81.4956 -87.6434 -0.7026 0.0034 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -459.806463061 Eh
Zero-point correction 0.079293 Eh
Thermal correction to Energy 0.089448 Eh
Thermal correction to Enthalpy 0.090393 Eh
Thermal correction to Gibbs Free Energy 0.040120 Eh
Sum of electronic and zero-point Energies -459.727170 Eh
Sum of electronic and thermal Energies -459.717015 Eh
Sum of electronic and thermal Enthalpies -459.716071 Eh
Sum of electronic and thermal Free Energies -459.766343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5968 -1.4021 0.0002 3.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6911 -80.9363 -87.6444 0.7633 0.0027 -0.0008

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