GENERAL INFO

Title: /Extra_Calculations/tBu_Ligand/Dimer_tBu Dimer_tBu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8213
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 90 H 132 Al 2 N 2 O 6
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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 Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -4555.26437360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2642 -0.0107 0.4375 0.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-628.4194 -567.5533 -652.5886 -15.9997 8.8255 -1.2732

JOB |

Energies

Energy Value Units
SCF Done: -4555.26437360 Eh
Zero-point correction 2.060942 Eh
Thermal correction to Energy 2.164705 Eh
Thermal correction to Enthalpy 2.165650 Eh
Thermal correction to Gibbs Free Energy 1.932888 Eh
Sum of electronic and zero-point Energies -4553.203432 Eh
Sum of electronic and thermal Energies -4553.099668 Eh
Sum of electronic and thermal Enthalpies -4553.098724 Eh
Sum of electronic and thermal Free Energies -4553.331485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2641 -0.0107 0.4375 0.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-628.4194 -567.5533 -652.5886 -15.9997 8.8254 -1.2732

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