GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3och3 ch3och3-oh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32925
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H7O2
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - 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: -231.005965969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2297 0.4351 0.0025 14.2363

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8337 -31.3688 -30.7431 -7.6897 0.0082 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -231.005965969 Eh
Zero-point correction 0.088465 Eh
Thermal correction to Energy 0.097009 Eh
Thermal correction to Enthalpy 0.097953 Eh
Thermal correction to Gibbs Free Energy 0.052512 Eh
Sum of electronic and zero-point Energies -230.917501 Eh
Sum of electronic and thermal Energies -230.908957 Eh
Sum of electronic and thermal Enthalpies -230.908013 Eh
Sum of electronic and thermal Free Energies -230.953454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2297 0.4351 0.0025 14.2363

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8337 -31.3688 -30.7432 -7.6897 0.0082 0.0003

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