GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3och2ch3 ch3och2ch3-och2ch3_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33056
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H13O2
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: -348.978330819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3351 0.6271 0.5037 11.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3445 -53.9414 -51.4652 -10.0539 2.7114 -0.0808

JOB |

Energies

Energy Value Units
SCF Done: -348.978330819 Eh
Zero-point correction 0.173941 Eh
Thermal correction to Energy 0.185342 Eh
Thermal correction to Enthalpy 0.186286 Eh
Thermal correction to Gibbs Free Energy 0.133039 Eh
Sum of electronic and zero-point Energies -348.804390 Eh
Sum of electronic and thermal Energies -348.792989 Eh
Sum of electronic and thermal Enthalpies -348.792045 Eh
Sum of electronic and thermal Free Energies -348.845291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3351 0.6271 0.5037 11.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3445 -53.9414 -51.4652 -10.0539 2.7114 -0.0808

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