GENERAL INFO

Title: /PaperStructures/Adducts I_N_W_W
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C15H30N2O2
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: -850.037095890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0198 -2.5165 0.8454 4.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7094 -121.7906 -122.1883 -10.6595 5.8781 11.6315

JOB |

Energies

Energy Value Units
SCF Done: -850.037095890 Eh
Zero-point correction 0.435208 Eh
Thermal correction to Energy 0.461553 Eh
Thermal correction to Enthalpy 0.462498 Eh
Thermal correction to Gibbs Free Energy 0.374681 Eh
Sum of electronic and zero-point Energies -849.601888 Eh
Sum of electronic and thermal Energies -849.575542 Eh
Sum of electronic and thermal Enthalpies -849.574598 Eh
Sum of electronic and thermal Free Energies -849.662415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0198 -2.5165 0.8454 4.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7094 -121.7905 -122.1883 -10.6595 5.8781 11.6315

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