GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3och2ch3 ch3och2ch3_hooch_6311+Gd_ch2cl2-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33049
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H9O4
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: -458.898977132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2394 0.4229 1.5303 8.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2722 -60.0857 -52.9681 9.7482 2.0861 1.7912

JOB |

Energies

Energy Value Units
SCF Done: -458.898977132 Eh
Zero-point correction 0.133047 Eh
Thermal correction to Energy 0.144331 Eh
Thermal correction to Enthalpy 0.145275 Eh
Thermal correction to Gibbs Free Energy 0.092553 Eh
Sum of electronic and zero-point Energies -458.765930 Eh
Sum of electronic and thermal Energies -458.754646 Eh
Sum of electronic and thermal Enthalpies -458.753702 Eh
Sum of electronic and thermal Free Energies -458.806424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2394 0.4229 1.5303 8.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2722 -60.0856 -52.9681 9.7483 2.0861 1.7912

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