GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3och2ch3 ch3och2ch3-nch33_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33058
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: -368.939676457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3311 1.5770 1.1454 2.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8606 -54.3654 -54.5341 -5.3301 -2.2604 -0.5795

JOB |

Energies

Energy Value Units
SCF Done: -368.939676457 Eh
Zero-point correction 0.228966 Eh
Thermal correction to Energy 0.242089 Eh
Thermal correction to Enthalpy 0.243033 Eh
Thermal correction to Gibbs Free Energy 0.185189 Eh
Sum of electronic and zero-point Energies -368.710711 Eh
Sum of electronic and thermal Energies -368.697587 Eh
Sum of electronic and thermal Enthalpies -368.696643 Eh
Sum of electronic and thermal Free Energies -368.754487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3311 1.5770 1.1454 2.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8606 -54.3654 -54.5341 -5.3301 -2.2604 -0.5795

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