GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3cn ch3cn-och3_6311+Gd_ch2cl2-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32980
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

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: -248.044427780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3334 -1.2419 0.0706 10.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7183 -35.3692 -34.7705 -5.6917 0.3630 0.0278

JOB |

Energies

Energy Value Units
SCF Done: -248.044427780 Eh
Zero-point correction 0.082383 Eh
Thermal correction to Energy 0.090813 Eh
Thermal correction to Enthalpy 0.091757 Eh
Thermal correction to Gibbs Free Energy 0.046784 Eh
Sum of electronic and zero-point Energies -247.962045 Eh
Sum of electronic and thermal Energies -247.953615 Eh
Sum of electronic and thermal Enthalpies -247.952671 Eh
Sum of electronic and thermal Free Energies -247.997644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3334 -1.2419 0.0706 10.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7183 -35.3692 -34.7705 -5.6917 0.3630 0.0278

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