GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nh2 ch3nh2-och3_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33044
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H8NO
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: -211.132231519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7847 -2.6716 0.1105 7.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6117 -35.3862 -29.7875 11.1054 -0.3785 0.2163

JOB |

Energies

Energy Value Units
SCF Done: -211.132231519 Eh
Zero-point correction 0.101527 Eh
Thermal correction to Energy 0.109657 Eh
Thermal correction to Enthalpy 0.110601 Eh
Thermal correction to Gibbs Free Energy 0.066918 Eh
Sum of electronic and zero-point Energies -211.030704 Eh
Sum of electronic and thermal Energies -211.022575 Eh
Sum of electronic and thermal Enthalpies -211.021630 Eh
Sum of electronic and thermal Free Energies -211.065313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7847 -2.6716 0.1105 7.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6116 -35.3862 -29.7875 11.1054 -0.3785 0.2163

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