GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nch33 ch3nch33-nch33_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33080
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

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: -388.868816179 Eh

Spin

S^2

S**2 before annihilation = 0.7501

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4150 0.6681 0.1392 1.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3057 -75.5781 -76.9212 1.1227 0.4848 -0.1175

JOB |

Energies

Energy Value Units
SCF Done: -388.868816179 Eh
Zero-point correction 0.282445 Eh
Thermal correction to Energy 0.295577 Eh
Thermal correction to Enthalpy 0.296521 Eh
Thermal correction to Gibbs Free Energy 0.240276 Eh
Sum of electronic and zero-point Energies -388.586372 Eh
Sum of electronic and thermal Energies -388.573239 Eh
Sum of electronic and thermal Enthalpies -388.572295 Eh
Sum of electronic and thermal Free Energies -388.628541 Eh

Spin

S^2

S**2 before annihilation = 0.7501

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4150 0.6681 0.1392 1.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3057 -75.5781 -76.9212 1.1227 0.4848 -0.1175

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