GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nhcho ch3nhcho-c6h5_6311+Gd_ch2cl2-4sp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33111
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H10NO
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: -441.031557658 Eh
Zero-point correction 0.160377 Eh
Thermal correction to Energy 0.169543 Eh
Thermal correction to Enthalpy 0.170487 Eh
Thermal correction to Gibbs Free Energy 0.121100 Eh
Sum of electronic and zero-point Energies -440.871181 Eh
Sum of electronic and thermal Energies -440.862014 Eh
Sum of electronic and thermal Enthalpies -440.861070 Eh
Sum of electronic and thermal Free Energies -440.910458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7942 -3.9271 -2.1431 8.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0303 -64.9753 -69.8350 -24.4051 -9.4006 -1.3496

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