GENERAL INFO

Title: /Water/adducts_water/add_ch3nch33 ch3nch33-nch33_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32550
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H21N2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -388.860783977 Eh

Spin

S^2

S**2 before annihilation = 0.7501

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8540 16.9087 -0.5564 17.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1622 -104.5563 -67.5378 8.3070 -0.3648 2.0285

JOB |

Energies

Energy Value Units
SCF Done: -388.860783977 Eh
Zero-point correction 0.284803 Eh
Thermal correction to Energy 0.298814 Eh
Thermal correction to Enthalpy 0.299758 Eh
Thermal correction to Gibbs Free Energy 0.240078 Eh
Sum of electronic and zero-point Energies -388.575981 Eh
Sum of electronic and thermal Energies -388.561970 Eh
Sum of electronic and thermal Enthalpies -388.561026 Eh
Sum of electronic and thermal Free Energies -388.620706 Eh

Spin

S^2

S**2 before annihilation = 0.7501

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8540 16.9087 -0.5564 17.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1622 -104.5563 -67.5378 8.3070 -0.3648 2.0285

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