GENERAL INFO

Title: /Solv_Opt/B97D3/IC IC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17922
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 27 H 24 Al 1 Cl 6 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RB97D3
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 1-Hexanol
Eps= 12.510000
Eps(inf)= 2.010157

JOB |

Energies

Energy Value Units
SCF Done: -1490.53873075 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7615 -0.7323 0.3005 1.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.4780 -298.4809 -264.8201 -29.0324 9.6731 -20.7813

JOB |

Energies

Energy Value Units
SCF Done: -1490.53873075 Eh
Zero-point correction 0.451569 Eh
Thermal correction to Energy 0.490172 Eh
Thermal correction to Enthalpy 0.491117 Eh
Thermal correction to Gibbs Free Energy 0.376638 Eh
Sum of electronic and zero-point Energies -1490.087162 Eh
Sum of electronic and thermal Energies -1490.048558 Eh
Sum of electronic and thermal Enthalpies -1490.047614 Eh
Sum of electronic and thermal Free Energies -1490.162093 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9056 -0.7242 0.1818 2.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.7235 -298.7647 -265.5183 -30.9060 9.8243 -22.7092

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