GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nhcho ch3nhcho-cn_6311+Gd_ch2cl2-1sp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33120
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H5N2O
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: -302.264346486 Eh
Zero-point correction 0.079587 Eh
Thermal correction to Energy 0.087843 Eh
Thermal correction to Enthalpy 0.088788 Eh
Thermal correction to Gibbs Free Energy 0.043408 Eh
Sum of electronic and zero-point Energies -302.184760 Eh
Sum of electronic and thermal Energies -302.176503 Eh
Sum of electronic and thermal Enthalpies -302.175559 Eh
Sum of electronic and thermal Free Energies -302.220939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.4801 -6.0792 0.1240 18.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1648 -40.7718 -40.1197 7.6628 -0.2415 -0.1000

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