GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nhcho ch3nhcho-cl_6311+Gd_ch2cl2-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33124
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5ClNO
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: -669.689112667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4434 2.7056 -0.0009 6.9884

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5001 -39.9644 -42.4668 3.3940 -0.0008 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -669.689112667 Eh
Zero-point correction 0.074819 Eh
Thermal correction to Energy 0.081873 Eh
Thermal correction to Enthalpy 0.082817 Eh
Thermal correction to Gibbs Free Energy 0.041512 Eh
Sum of electronic and zero-point Energies -669.614294 Eh
Sum of electronic and thermal Energies -669.607240 Eh
Sum of electronic and thermal Enthalpies -669.606296 Eh
Sum of electronic and thermal Free Energies -669.647601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4434 2.7056 -0.0009 6.9884

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5001 -39.9644 -42.4668 3.3940 -0.0008 0.0008

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