GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3oh ch3oh-nh2_6311+Gd_ch2cl2-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32891
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: -171.790965383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1895 -0.4066 1.5265 10.3112

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3584 -24.0479 -25.6805 8.7007 2.3829 -0.7506

JOB |

Energies

Energy Value Units
SCF Done: -171.790965383 Eh
Zero-point correction 0.071185 Eh
Thermal correction to Energy 0.078101 Eh
Thermal correction to Enthalpy 0.079045 Eh
Thermal correction to Gibbs Free Energy 0.040924 Eh
Sum of electronic and zero-point Energies -171.719781 Eh
Sum of electronic and thermal Energies -171.712865 Eh
Sum of electronic and thermal Enthalpies -171.711920 Eh
Sum of electronic and thermal Free Energies -171.750042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1895 -0.4066 1.5265 10.3112

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3584 -24.0479 -25.6805 8.7007 2.3829 -0.7506

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