GENERAL INFO

Title: 1e
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5419
Program: Gaussian 09 EM64L-G09RevD.01
Author: de Orbe, M. Elena
Formula: C 8 H 5 Br 1
Calculation type: Geometry optimization Minimum
Method(s): RM06
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 SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -320.694692030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2855 -2.3325 0.7338 2.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7530 -53.7783 -43.4801 5.8819 -2.6615 -10.6782

JOB |

Energies

Energy Value Units
SCF Done: -320.694692030 Eh
Zero-point correction 0.098872 Eh
Thermal correction to Energy 0.106743 Eh
Thermal correction to Enthalpy 0.107687 Eh
Thermal correction to Gibbs Free Energy 0.065227 Eh
Sum of electronic and zero-point Energies -320.595820 Eh
Sum of electronic and thermal Energies -320.587949 Eh
Sum of electronic and thermal Enthalpies -320.587005 Eh
Sum of electronic and thermal Free Energies -320.629465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2855 -2.3325 0.7338 2.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7530 -53.7783 -43.4800 5.8819 -2.6616 -10.6782

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