GENERAL INFO

Title: /PaperStructures/Adducts A_N_N
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C15H28N2O
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: -773.545187223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4011 0.5907 -2.7302 2.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6935 -106.9189 -116.0376 -1.7595 -6.1760 -0.3924

JOB |

Energies

Energy Value Units
SCF Done: -773.545187223 Eh
Zero-point correction 0.410965 Eh
Thermal correction to Energy 0.434730 Eh
Thermal correction to Enthalpy 0.435674 Eh
Thermal correction to Gibbs Free Energy 0.351715 Eh
Sum of electronic and zero-point Energies -773.134222 Eh
Sum of electronic and thermal Energies -773.110457 Eh
Sum of electronic and thermal Enthalpies -773.109513 Eh
Sum of electronic and thermal Free Energies -773.193472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4011 0.5907 -2.7302 2.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6934 -106.9189 -116.0376 -1.7595 -6.1760 -0.3924

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