GENERAL INFO

Title: /Extra_Calculations/Dimer/Ensemble Ensemble
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8232
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: -3596.91471562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0308 -1.6013 6.1308 11.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.6087 -392.4365 -396.0465 -15.5272 -43.4270 -1.8462

JOB |

Energies

Energy Value Units
SCF Done: -3596.91471562 Eh
Zero-point correction 1.144490 Eh
Thermal correction to Energy 1.214292 Eh
Thermal correction to Enthalpy 1.215237 Eh
Thermal correction to Gibbs Free Energy 1.042912 Eh
Sum of electronic and zero-point Energies -3595.770226 Eh
Sum of electronic and thermal Energies -3595.700423 Eh
Sum of electronic and thermal Enthalpies -3595.699479 Eh
Sum of electronic and thermal Free Energies -3595.871803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0308 -1.6013 6.1308 11.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-335.6085 -392.4365 -396.0466 -15.5273 -43.4270 -1.8461

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