GENERAL INFO

Title: DMF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís
Formula: C3H7NO
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 323.000 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: -248.371944771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0906 5.5259 0.4958 5.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9560 124.5602 -28.3676 11.2254 -0.6248 18.4043

JOB |

Energies

Energy Value Units
SCF Done: -248.371944771 Eh
Zero-point correction 0.101725 Eh
Thermal correction to Energy 0.108560 Eh
Thermal correction to Enthalpy 0.109583 Eh
Thermal correction to Gibbs Free Energy 0.069829 Eh
Sum of electronic and zero-point Energies -248.270220 Eh
Sum of electronic and thermal Energies -248.263384 Eh
Sum of electronic and thermal Enthalpies -248.262362 Eh
Sum of electronic and thermal Free Energies -248.302116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0906 5.5259 0.4958 5.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9560 124.5602 -28.3676 11.2254 -0.6248 18.4043

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