GENERAL INFO

Title: /SupportingStructures/Profiles/M062X/Adducts I_N_M062X
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C15H26N2
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: -696.697213463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3498 2.4622 -0.1900 2.8144

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0256 -102.9642 -110.7445 1.3141 2.7303 0.8909

JOB |

Energies

Energy Value Units
SCF Done: -696.697213463 Eh
Zero-point correction 0.388810 Eh
Thermal correction to Energy 0.408866 Eh
Thermal correction to Enthalpy 0.409810 Eh
Thermal correction to Gibbs Free Energy 0.338643 Eh
Sum of electronic and zero-point Energies -696.308403 Eh
Sum of electronic and thermal Energies -696.288348 Eh
Sum of electronic and thermal Enthalpies -696.287404 Eh
Sum of electronic and thermal Free Energies -696.358570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3498 2.4622 -0.1900 2.8144

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0256 -102.9642 -110.7444 1.3141 2.7303 0.8909

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