GENERAL INFO

Title: /Water/adducts_water/add_ch3nhcho ch3nhcho-cl_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32536
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -669.690903264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4435 18.9768 -6.9273 26.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7042 -114.9016 -56.6624 -63.3063 3.7561 -0.2494

JOB |

Energies

Energy Value Units
SCF Done: -669.690903264 Eh
Zero-point correction 0.074712 Eh
Thermal correction to Energy 0.082075 Eh
Thermal correction to Enthalpy 0.083019 Eh
Thermal correction to Gibbs Free Energy 0.040183 Eh
Sum of electronic and zero-point Energies -669.616191 Eh
Sum of electronic and thermal Energies -669.608828 Eh
Sum of electronic and thermal Enthalpies -669.607884 Eh
Sum of electronic and thermal Free Energies -669.650720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4435 18.9768 -6.9273 26.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7042 -114.9016 -56.6624 -63.3063 3.7561 -0.2494

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