GENERAL INFO

Title: /Solv_Opt/B97D3/FC FC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17923
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 28 H 24 Al 1 Cl 6 N 1 O 6
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: -1679.09433608 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3035 -1.9144 4.5157 9.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.7630 -306.4544 -280.4933 -76.7219 -7.4000 6.9859

JOB |

Energies

Energy Value Units
SCF Done: -1679.09433608 Eh
Zero-point correction 0.467662 Eh
Thermal correction to Energy 0.507579 Eh
Thermal correction to Enthalpy 0.508523 Eh
Thermal correction to Gibbs Free Energy 0.391771 Eh
Sum of electronic and zero-point Energies -1678.626674 Eh
Sum of electronic and thermal Energies -1678.586757 Eh
Sum of electronic and thermal Enthalpies -1678.585813 Eh
Sum of electronic and thermal Free Energies -1678.702565 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3427 -2.1599 5.0810 8.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.2517 -305.3916 -276.7096 -56.1105 -5.0740 8.3296

Report data Creative Commons License
This HTML file Creative Commons License