GENERAL INFO

Title: /Extra_Calculations/Dimer/CC CC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8233
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 58 H 66 Al 2 N 2 O 10
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: -3596.93615181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2581 -0.9904 -10.0418 10.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-407.5473 -389.9289 -564.2893 -15.1701 59.0029 4.8134

JOB |

Energies

Energy Value Units
SCF Done: -3596.93615181 Eh
Zero-point correction 1.146851 Eh
Thermal correction to Energy 1.215566 Eh
Thermal correction to Enthalpy 1.216511 Eh
Thermal correction to Gibbs Free Energy 1.044541 Eh
Sum of electronic and zero-point Energies -3595.789301 Eh
Sum of electronic and thermal Energies -3595.720585 Eh
Sum of electronic and thermal Enthalpies -3595.719641 Eh
Sum of electronic and thermal Free Energies -3595.891611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2581 -0.9904 -10.0418 10.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-407.5473 -389.9290 -564.2895 -15.1700 59.0030 4.8134

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