GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nh2 ch3nh2-oh_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33032
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH6NO
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: -171.820362343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1450 0.0532 0.3228 12.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1283 -22.9979 -24.8073 0.7450 11.3766 -0.1552

JOB |

Energies

Energy Value Units
SCF Done: -171.820362343 Eh
Zero-point correction 0.073147 Eh
Thermal correction to Energy 0.079769 Eh
Thermal correction to Enthalpy 0.080714 Eh
Thermal correction to Gibbs Free Energy 0.041943 Eh
Sum of electronic and zero-point Energies -171.747215 Eh
Sum of electronic and thermal Energies -171.740593 Eh
Sum of electronic and thermal Enthalpies -171.739649 Eh
Sum of electronic and thermal Free Energies -171.778420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1450 0.0532 0.3228 12.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1283 -22.9979 -24.8073 0.7450 11.3766 -0.1552

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