GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nch33 ch3nch33-nhcho_6311+Gd_ch2cl2_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33065
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H14N2O
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: 0 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: -383.784691554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9023 -3.7959 -6.7998 14.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.9885 -52.0394 -61.3025 0.7056 3.6848 -0.4534

JOB |

Energies

Energy Value Units
SCF Done: -383.784691554 Eh
Zero-point correction 0.198087 Eh
Thermal correction to Energy 0.209360 Eh
Thermal correction to Enthalpy 0.210304 Eh
Thermal correction to Gibbs Free Energy 0.159799 Eh
Sum of electronic and zero-point Energies -383.586604 Eh
Sum of electronic and thermal Energies -383.575332 Eh
Sum of electronic and thermal Enthalpies -383.574387 Eh
Sum of electronic and thermal Free Energies -383.624892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9023 -3.7959 -6.7998 14.2236

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.9885 -52.0394 -61.3025 0.7056 3.6848 -0.4534

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