GENERAL INFO

Title: 000292962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5BrINO2
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: -499.050072569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8749 1.0726 -0.0560 4.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5720 -87.6122 -93.7747 -9.4454 0.1118 -0.1298

JOB |

Energies

Energy Value Units
SCF Done: -499.050087771 Eh
Zero-point correction 0.105842 Eh
Thermal correction to Energy 0.116273 Eh
Thermal correction to Enthalpy 0.117217 Eh
Thermal correction to Gibbs Free Energy 0.066831 Eh
Sum of electronic and zero-point Energies -498.944246 Eh
Sum of electronic and thermal Energies -498.933815 Eh
Sum of electronic and thermal Enthalpies -498.932870 Eh
Sum of electronic and thermal Free Energies -498.983257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3385 4.8089 0.0715 4.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2029 -98.9558 -93.7734 -14.9055 -0.2730 0.1228

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