GENERAL INFO

Title: DMF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C3H7NO
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 373.150 K
Pressure 30.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -248.370882384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2826 -0.6331 0.0005 5.3204

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4982 -26.8822 -31.1109 0.1998 0.0011 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -248.370882384 Eh
Zero-point correction 0.101713 Eh
Thermal correction to Energy 0.110417 Eh
Thermal correction to Enthalpy 0.111598 Eh
Thermal correction to Gibbs Free Energy 0.067317 Eh
Sum of electronic and zero-point Energies -248.269170 Eh
Sum of electronic and thermal Energies -248.260466 Eh
Sum of electronic and thermal Enthalpies -248.259284 Eh
Sum of electronic and thermal Free Energies -248.303565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2826 -0.6331 0.0005 5.3204

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4982 -26.8822 -31.1109 0.1998 0.0011 -0.0004

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