GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3oh ch3oh-och3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32900
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H7O2
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: -231.000881994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8540 1.0637 -0.0302 7.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7984 -30.6432 -31.0930 10.8283 0.0468 0.0473

JOB |

Energies

Energy Value Units
SCF Done: -231.000881994 Eh
Zero-point correction 0.088152 Eh
Thermal correction to Energy 0.096315 Eh
Thermal correction to Enthalpy 0.097259 Eh
Thermal correction to Gibbs Free Energy 0.053636 Eh
Sum of electronic and zero-point Energies -230.912730 Eh
Sum of electronic and thermal Energies -230.904567 Eh
Sum of electronic and thermal Enthalpies -230.903623 Eh
Sum of electronic and thermal Free Energies -230.947246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8540 1.0637 -0.0302 7.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7984 -30.6432 -31.0930 10.8283 0.0468 0.0473

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