GENERAL INFO

Title: /SupportingStructures/Profiles/M062X/Adducts A_N_N_M062X
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C15H28N2O
Calculation type: Geometry optimization Minimum
Method(s): RM062X - 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: -773.130678528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1420 0.6662 -2.4193 2.5134

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2810 -107.1383 -114.9281 -2.0684 -6.7837 -0.2778

JOB |

Energies

Energy Value Units
SCF Done: -773.130678528 Eh
Zero-point correction 0.414985 Eh
Thermal correction to Energy 0.438259 Eh
Thermal correction to Enthalpy 0.439203 Eh
Thermal correction to Gibbs Free Energy 0.358540 Eh
Sum of electronic and zero-point Energies -772.715693 Eh
Sum of electronic and thermal Energies -772.692419 Eh
Sum of electronic and thermal Enthalpies -772.691475 Eh
Sum of electronic and thermal Free Energies -772.772138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1420 0.6662 -2.4193 2.5133

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2809 -107.1383 -114.9280 -2.0684 -6.7837 -0.2778

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