GENERAL INFO

Title: cndmf
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92994
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C4H7N2O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -341.468449847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6362 -13.2969 1.0382 14.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8591 -88.0409 -45.9985 -6.6334 2.1675 3.1824

JOB |

Energies

Energy Value Units
SCF Done: -341.468449847 Eh
Zero-point correction 0.109219 Eh
Thermal correction to Energy 0.119058 Eh
Thermal correction to Enthalpy 0.120002 Eh
Thermal correction to Gibbs Free Energy 0.072767 Eh
Sum of electronic and zero-point Energies -341.359231 Eh
Sum of electronic and thermal Energies -341.349392 Eh
Sum of electronic and thermal Enthalpies -341.348448 Eh
Sum of electronic and thermal Free Energies -341.395683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6362 -13.2969 1.0382 14.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8591 -88.0409 -45.9985 -6.6334 2.1675 3.1824

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