GENERAL INFO

Title: 000238700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H2BrI2NO2
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: -470.622715361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3109 -0.0001 0.0004 3.3109

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4209 -98.5510 -107.6046 0.0004 -0.0017 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -470.622715363 Eh
Zero-point correction 0.068597 Eh
Thermal correction to Energy 0.080534 Eh
Thermal correction to Enthalpy 0.081478 Eh
Thermal correction to Gibbs Free Energy 0.025504 Eh
Sum of electronic and zero-point Energies -470.554118 Eh
Sum of electronic and thermal Energies -470.542181 Eh
Sum of electronic and thermal Enthalpies -470.541237 Eh
Sum of electronic and thermal Free Energies -470.597211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.3109 -0.0004 3.3109

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5510 -126.2365 -107.6046 0.0000 -0.0005 0.0023

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