GENERAL INFO

Title: /DMF_solvent/Cluster_DMF Cluster-1_DMF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís: Mudarra, Ángel Luís
Formula: C3H7NO
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: -248.438223841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0938 -1.6732 4.5415 4.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.0792 -34.4692 -37.7659 2.9559 -1.3000 7.4463

JOB |

Energies

Energy Value Units
SCF Done: -248.438223841 Eh
Zero-point correction 0.104119 Eh
Thermal correction to Energy 0.110109 Eh
Thermal correction to Enthalpy 0.111053 Eh
Thermal correction to Gibbs Free Energy 0.075171 Eh
Sum of electronic and zero-point Energies -248.334105 Eh
Sum of electronic and thermal Energies -248.328115 Eh
Sum of electronic and thermal Enthalpies -248.327171 Eh
Sum of electronic and thermal Free Energies -248.363052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0938 -1.6732 4.5415 4.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.0792 -34.4692 -37.7659 2.9559 -1.3000 7.4463

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