GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3och2ch3 ch3och2ch3-c6h5_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33475
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H13O
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: -426.160426552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9633 -3.8034 3.2523 9.4052

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1713 -74.5296 -72.7975 14.2215 -3.5572 3.6829

JOB |

Energies

Energy Value Units
SCF Done: -426.160426552 Eh
Zero-point correction 0.194821 Eh
Thermal correction to Energy 0.206990 Eh
Thermal correction to Enthalpy 0.207934 Eh
Thermal correction to Gibbs Free Energy 0.151826 Eh
Sum of electronic and zero-point Energies -425.965606 Eh
Sum of electronic and thermal Energies -425.953436 Eh
Sum of electronic and thermal Enthalpies -425.952492 Eh
Sum of electronic and thermal Free Energies -426.008600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9633 -3.8034 3.2523 9.4052

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1713 -74.5296 -72.7975 14.2215 -3.5572 3.6829

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