GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3cn ch3cn-nh2_6311+Gd_ch2cl2sp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32970
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5N2
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

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: -188.834439378 Eh
Zero-point correction 0.065136 Eh
Thermal correction to Energy 0.072428 Eh
Thermal correction to Enthalpy 0.073372 Eh
Thermal correction to Gibbs Free Energy 0.033360 Eh
Sum of electronic and zero-point Energies -188.769303 Eh
Sum of electronic and thermal Energies -188.762011 Eh
Sum of electronic and thermal Enthalpies -188.761067 Eh
Sum of electronic and thermal Free Energies -188.801080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1998 -4.7503 -0.0287 9.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7612 -37.3984 -31.9951 -23.6281 3.1676 1.3514

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