GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nhcho ch3nhcho-nch33_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33127
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

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: -383.821181365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2760 1.8570 0.0006 7.5092

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8866 -49.0156 -51.4364 7.1082 0.0022 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -383.821181365 Eh
Zero-point correction 0.196034 Eh
Thermal correction to Energy 0.207875 Eh
Thermal correction to Enthalpy 0.208819 Eh
Thermal correction to Gibbs Free Energy 0.156431 Eh
Sum of electronic and zero-point Energies -383.625147 Eh
Sum of electronic and thermal Energies -383.613307 Eh
Sum of electronic and thermal Enthalpies -383.612362 Eh
Sum of electronic and thermal Free Energies -383.664751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2759 1.8570 0.0006 7.5092

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8865 -49.0156 -51.4363 7.1082 0.0022 -0.0043

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