GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3och3 ch3och3-och3_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32917
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H9O2
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

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: -270.315936962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9913 1.1092 -0.7136 11.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0510 -37.9494 -37.6368 -6.7057 -1.0789 -0.0979

JOB |

Energies

Energy Value Units
SCF Done: -270.315936962 Eh
Zero-point correction 0.116915 Eh
Thermal correction to Energy 0.125903 Eh
Thermal correction to Enthalpy 0.126847 Eh
Thermal correction to Gibbs Free Energy 0.081609 Eh
Sum of electronic and zero-point Energies -270.199022 Eh
Sum of electronic and thermal Energies -270.190034 Eh
Sum of electronic and thermal Enthalpies -270.189090 Eh
Sum of electronic and thermal Free Energies -270.234328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9913 1.1092 -0.7136 11.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0510 -37.9494 -37.6368 -6.7057 -1.0789 -0.0979

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