GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3och2ch3 ch3och2ch3-cl_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33061
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8ClO
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: -1 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: -654.808579180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2873 -1.0190 0.0001 17.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3790 -45.4004 -44.0721 -6.6803 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -654.808579180 Eh
Zero-point correction 0.108419 Eh
Thermal correction to Energy 0.116392 Eh
Thermal correction to Enthalpy 0.117336 Eh
Thermal correction to Gibbs Free Energy 0.073687 Eh
Sum of electronic and zero-point Energies -654.700160 Eh
Sum of electronic and thermal Energies -654.692187 Eh
Sum of electronic and thermal Enthalpies -654.691243 Eh
Sum of electronic and thermal Free Energies -654.734892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2873 -1.0190 0.0001 17.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3790 -45.4004 -44.0721 -6.6803 0.0001 0.0000

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