GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nch33 ch3nch33-och2ch3_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33078
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C6H17NO
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: -368.906512858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7989 2.8853 1.8758 14.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8308 -54.3026 -53.9823 3.1453 2.8368 -1.3815

JOB |

Energies

Energy Value Units
SCF Done: -368.906512858 Eh
Zero-point correction 0.230915 Eh
Thermal correction to Energy 0.241884 Eh
Thermal correction to Enthalpy 0.242828 Eh
Thermal correction to Gibbs Free Energy 0.193925 Eh
Sum of electronic and zero-point Energies -368.675598 Eh
Sum of electronic and thermal Energies -368.664629 Eh
Sum of electronic and thermal Enthalpies -368.663684 Eh
Sum of electronic and thermal Free Energies -368.712588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7989 2.8853 1.8758 14.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8308 -54.3026 -53.9823 3.1453 2.8368 -1.3815

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