GENERAL INFO

Title: 2c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Puggioli, Alessio
Formula: C8H5BrN2O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent ChloroBenzene
Eps= 5.696800
Eps(inf)= 2.322881

JOB |

Energies

Energy Value Units
SCF Done: -3066.75205726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9351 1.8350 -1.3447 3.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6482 -95.6221 -77.1295 -3.3943 -4.6684 4.0998

JOB |

Energies

Energy Value Units
SCF Done: -3066.75205726 Eh
Zero-point correction 0.114719 Eh
Thermal correction to Energy 0.125288 Eh
Thermal correction to Enthalpy 0.126232 Eh
Thermal correction to Gibbs Free Energy 0.076065 Eh
Sum of electronic and zero-point Energies -3066.637338 Eh
Sum of electronic and thermal Energies -3066.626770 Eh
Sum of electronic and thermal Enthalpies -3066.625826 Eh
Sum of electronic and thermal Free Energies -3066.675992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9351 1.8350 -1.3447 3.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6482 -95.6221 -77.1295 -3.3943 -4.6684 4.0998

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