GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nch33 ch3nch33-och3_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33077
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H15NO
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

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -329.575267419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7156 2.8323 0.0152 14.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3960 -47.9642 -44.9643 -5.4824 0.0484 0.0495

JOB |

Energies

Energy Value Units
SCF Done: -329.575267419 Eh
Zero-point correction 0.202062 Eh
Thermal correction to Energy 0.212938 Eh
Thermal correction to Enthalpy 0.213883 Eh
Thermal correction to Gibbs Free Energy 0.165084 Eh
Sum of electronic and zero-point Energies -329.373205 Eh
Sum of electronic and thermal Energies -329.362329 Eh
Sum of electronic and thermal Enthalpies -329.361385 Eh
Sum of electronic and thermal Free Energies -329.410184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7156 2.8323 0.0152 14.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3960 -47.9642 -44.9643 -5.4824 0.0484 0.0495

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