GENERAL INFO

Title: Hemiaminal_DMF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C3H9NO
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: -249.547772242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8704 -0.7381 -0.3474 2.0406

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5420 -30.8616 -32.2778 0.9281 2.8114 -0.0270

JOB |

Energies

Energy Value Units
SCF Done: -249.547772242 Eh
Zero-point correction 0.124600 Eh
Thermal correction to Energy 0.133985 Eh
Thermal correction to Enthalpy 0.135166 Eh
Thermal correction to Gibbs Free Energy 0.089922 Eh
Sum of electronic and zero-point Energies -249.423172 Eh
Sum of electronic and thermal Energies -249.413788 Eh
Sum of electronic and thermal Enthalpies -249.412606 Eh
Sum of electronic and thermal Free Energies -249.457851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8704 -0.7381 -0.3474 2.0406

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5420 -30.8616 -32.2778 0.9281 2.8114 -0.0270

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