GENERAL INFO

Title: /DMF_solvent/Cluster_DMF Cluster-6_DMF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís: Mudarra, Ángel Luís
Formula: C18H42N6O6
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 n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -1490.68909612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.0871 -5.6855 1.2154 16.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.4021 -167.5919 -182.1786 3.1547 -25.6199 -16.6151

JOB |

Energies

Energy Value Units
SCF Done: -1490.68909612 Eh
Zero-point correction 0.634715 Eh
Thermal correction to Energy 0.678307 Eh
Thermal correction to Enthalpy 0.679251 Eh
Thermal correction to Gibbs Free Energy 0.554579 Eh
Sum of electronic and zero-point Energies -1490.054381 Eh
Sum of electronic and thermal Energies -1490.010789 Eh
Sum of electronic and thermal Enthalpies -1490.009845 Eh
Sum of electronic and thermal Free Energies -1490.134517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.0871 -5.6855 1.2154 16.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.4021 -167.5919 -182.1786 3.1547 -25.6199 -16.6151

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