GENERAL INFO

Title: /PaperStructures/Adducts I_W_W_W
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C11H21NO3
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 SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -712.599349142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9700 -4.4784 1.5103 5.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4225 -93.0771 -93.2617 -6.2431 7.6915 11.5154

JOB |

Energies

Energy Value Units
SCF Done: -712.599349142 Eh
Zero-point correction 0.308948 Eh
Thermal correction to Energy 0.329688 Eh
Thermal correction to Enthalpy 0.330632 Eh
Thermal correction to Gibbs Free Energy 0.257802 Eh
Sum of electronic and zero-point Energies -712.290402 Eh
Sum of electronic and thermal Energies -712.269661 Eh
Sum of electronic and thermal Enthalpies -712.268717 Eh
Sum of electronic and thermal Free Energies -712.341547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9700 -4.4784 1.5103 5.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4225 -93.0771 -93.2617 -6.2431 7.6915 11.5154

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