GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nh2 ch3nh2-i_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33041
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5IN
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: -107.461310429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0203 0.0003 1.8164 5.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9951 -38.7264 -41.3639 0.0016 9.4891 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -107.461310429 Eh
Zero-point correction 0.064379 Eh
Thermal correction to Energy 0.070377 Eh
Thermal correction to Enthalpy 0.071321 Eh
Thermal correction to Gibbs Free Energy 0.030751 Eh
Sum of electronic and zero-point Energies -107.396931 Eh
Sum of electronic and thermal Energies -107.390933 Eh
Sum of electronic and thermal Enthalpies -107.389989 Eh
Sum of electronic and thermal Free Energies -107.430559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0203 0.0003 1.8164 5.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9951 -38.7264 -41.3639 0.0016 9.4891 -0.0003

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