GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3och3 ch3och3-cn_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32918
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H6NO
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: -248.061837558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1569 0.3944 0.2618 14.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9747 -40.6267 -35.4251 7.7852 0.6809 1.2901

JOB |

Energies

Energy Value Units
SCF Done: -248.061837558 Eh
Zero-point correction 0.085311 Eh
Thermal correction to Energy 0.093609 Eh
Thermal correction to Enthalpy 0.094553 Eh
Thermal correction to Gibbs Free Energy 0.050604 Eh
Sum of electronic and zero-point Energies -247.976527 Eh
Sum of electronic and thermal Energies -247.968229 Eh
Sum of electronic and thermal Enthalpies -247.967284 Eh
Sum of electronic and thermal Free Energies -248.011234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1569 0.3944 0.2618 14.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9747 -40.6267 -35.4251 7.7852 0.6809 1.2901

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