GENERAL INFO

Title: /SupportingStructures/Profiles/M062X/Adducts I_N_W_M062X
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23181
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: -773.142368894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0545 0.3640 0.3030 4.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0961 -96.8919 -115.9586 0.3935 -2.4117 1.2404

JOB |

Energies

Energy Value Units
SCF Done: -773.142368894 Eh
Zero-point correction 0.413433 Eh
Thermal correction to Energy 0.436831 Eh
Thermal correction to Enthalpy 0.437775 Eh
Thermal correction to Gibbs Free Energy 0.357189 Eh
Sum of electronic and zero-point Energies -772.728936 Eh
Sum of electronic and thermal Energies -772.705538 Eh
Sum of electronic and thermal Enthalpies -772.704593 Eh
Sum of electronic and thermal Free Energies -772.785180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0545 0.3640 0.3030 4.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0961 -96.8918 -115.9586 0.3935 -2.4116 1.2404

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