GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nhcho ch3nhcho-och3_6311+Gd_ch2cl2-3sp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33108
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8NO2
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -324.518595680 Eh
Zero-point correction 0.110668 Eh
Thermal correction to Energy 0.118870 Eh
Thermal correction to Enthalpy 0.119814 Eh
Thermal correction to Gibbs Free Energy 0.075635 Eh
Sum of electronic and zero-point Energies -324.407928 Eh
Sum of electronic and thermal Energies -324.399726 Eh
Sum of electronic and thermal Enthalpies -324.398781 Eh
Sum of electronic and thermal Free Energies -324.442961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6814 -5.4935 0.2256 12.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9766 -43.5931 -42.5655 -11.6012 -0.4016 -0.0214

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