GENERAL INFO

Title: B
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Puggioli, Alessio
Formula: C35H32BrNO9Rh2
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: -4878.55791395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6904 -10.2116 -2.4711 10.8454

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.5120 -268.2841 -283.6921 15.6152 11.2133 12.3894

JOB |

Energies

Energy Value Units
SCF Done: -4878.55791395 Eh
Zero-point correction 0.603287 Eh
Thermal correction to Energy 0.650825 Eh
Thermal correction to Enthalpy 0.651770 Eh
Thermal correction to Gibbs Free Energy 0.519043 Eh
Sum of electronic and zero-point Energies -4877.954627 Eh
Sum of electronic and thermal Energies -4877.907088 Eh
Sum of electronic and thermal Enthalpies -4877.906144 Eh
Sum of electronic and thermal Free Energies -4878.038871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6904 -10.2116 -2.4711 10.8454

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.5120 -268.2840 -283.6921 15.6152 11.2134 12.3894

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