GENERAL INFO

Title: /DMF_solvent/Cluster_DMF Cluster-7_DMF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís: Mudarra, Ángel Luís
Formula: C21H49N7O7
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: -1739.14073511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.1723 -5.5816 3.9298 20.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.9181 -195.5598 -240.6257 -0.7739 -63.1843 -21.2604

JOB |

Energies

Energy Value Units
SCF Done: -1739.14073511 Eh
Zero-point correction 0.740495 Eh
Thermal correction to Energy 0.791883 Eh
Thermal correction to Enthalpy 0.792828 Eh
Thermal correction to Gibbs Free Energy 0.649534 Eh
Sum of electronic and zero-point Energies -1738.400240 Eh
Sum of electronic and thermal Energies -1738.348852 Eh
Sum of electronic and thermal Enthalpies -1738.347908 Eh
Sum of electronic and thermal Free Energies -1738.491201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.1723 -5.5816 3.9298 20.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.9181 -195.5598 -240.6257 -0.7739 -63.1843 -21.2604

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