GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3och2ch3 ch3och2ch3-br_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33051
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8BrO
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: -207.750422659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2681 -1.3166 0.0000 12.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5906 -49.4901 -48.2063 -6.7326 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -207.750422659 Eh
Zero-point correction 0.108184 Eh
Thermal correction to Energy 0.116316 Eh
Thermal correction to Enthalpy 0.117260 Eh
Thermal correction to Gibbs Free Energy 0.071166 Eh
Sum of electronic and zero-point Energies -207.642239 Eh
Sum of electronic and thermal Energies -207.634107 Eh
Sum of electronic and thermal Enthalpies -207.633163 Eh
Sum of electronic and thermal Free Energies -207.679256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2681 -1.3166 0.0000 12.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5906 -49.4901 -48.2063 -6.7326 -0.0000 -0.0000

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