GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nh2 ch3nh2-cl_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33036
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5ClN
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -556.292071553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1064 -0.3695 1.6776 11.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8471 -29.9081 -32.2614 -1.9042 7.1332 0.4723

JOB |

Energies

Energy Value Units
SCF Done: -556.292071553 Eh
Zero-point correction 0.064475 Eh
Thermal correction to Energy 0.070394 Eh
Thermal correction to Enthalpy 0.071339 Eh
Thermal correction to Gibbs Free Energy 0.032946 Eh
Sum of electronic and zero-point Energies -556.227597 Eh
Sum of electronic and thermal Energies -556.221677 Eh
Sum of electronic and thermal Enthalpies -556.220733 Eh
Sum of electronic and thermal Free Energies -556.259126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1064 -0.3695 1.6776 11.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8471 -29.9081 -32.2614 -1.9042 7.1332 0.4723

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