GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3och2ch3 ch3och2ch3-cn_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33060
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H8NO
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: -287.392765562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.5846 0.0644 0.0612 17.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9827 -48.0274 -41.5058 -9.1186 -0.2052 0.4167

JOB |

Energies

Energy Value Units
SCF Done: -287.392765562 Eh
Zero-point correction 0.113543 Eh
Thermal correction to Energy 0.123183 Eh
Thermal correction to Enthalpy 0.124127 Eh
Thermal correction to Gibbs Free Energy 0.075683 Eh
Sum of electronic and zero-point Energies -287.279222 Eh
Sum of electronic and thermal Energies -287.269583 Eh
Sum of electronic and thermal Enthalpies -287.268639 Eh
Sum of electronic and thermal Free Energies -287.317082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.5846 0.0644 0.0612 17.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9827 -48.0274 -41.5058 -9.1186 -0.2052 0.4167

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