GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3cn ch3cn-oh_6311+Gd_ch2cl2-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32974
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4NO
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - 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: -208.740937823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3201 -0.3050 -1.5273 8.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7209 -32.2134 -28.8315 -12.0621 9.4575 3.6886

JOB |

Energies

Energy Value Units
SCF Done: -208.740937823 Eh
Zero-point correction 0.054700 Eh
Thermal correction to Energy 0.061391 Eh
Thermal correction to Enthalpy 0.062335 Eh
Thermal correction to Gibbs Free Energy 0.023894 Eh
Sum of electronic and zero-point Energies -208.686238 Eh
Sum of electronic and thermal Energies -208.679547 Eh
Sum of electronic and thermal Enthalpies -208.678603 Eh
Sum of electronic and thermal Free Energies -208.717044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3201 -0.3050 -1.5273 8.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7209 -32.2134 -28.8315 -12.0621 9.4575 3.6886

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