GENERAL INFO

Title: /PaperStructures/Adducts I_N_W
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23399
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: -773.554713027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3915 0.7549 -0.7134 4.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4212 -98.1575 -118.9749 -2.0649 1.9449 0.9460

JOB |

Energies

Energy Value Units
SCF Done: -773.554713027 Eh
Zero-point correction 0.410430 Eh
Thermal correction to Energy 0.433991 Eh
Thermal correction to Enthalpy 0.434935 Eh
Thermal correction to Gibbs Free Energy 0.353927 Eh
Sum of electronic and zero-point Energies -773.144283 Eh
Sum of electronic and thermal Energies -773.120722 Eh
Sum of electronic and thermal Enthalpies -773.119778 Eh
Sum of electronic and thermal Free Energies -773.200786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3915 0.7549 -0.7134 4.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4212 -98.1575 -118.9749 -2.0650 1.9449 0.9460

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