GENERAL INFO

Title: dmf
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92991
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C3H7NO
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: 0 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: -248.526260350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9285 0.4874 0.0185 4.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9965 -26.7084 -30.5468 -0.0234 -0.0293 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -248.526260350 Eh
Zero-point correction 0.103150 Eh
Thermal correction to Energy 0.109207 Eh
Thermal correction to Enthalpy 0.110151 Eh
Thermal correction to Gibbs Free Energy 0.074053 Eh
Sum of electronic and zero-point Energies -248.423110 Eh
Sum of electronic and thermal Energies -248.417054 Eh
Sum of electronic and thermal Enthalpies -248.416110 Eh
Sum of electronic and thermal Free Energies -248.452207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9285 0.4874 0.0185 4.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9965 -26.7084 -30.5468 -0.0234 -0.0293 -0.0006

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