GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3oh ch3oh-cn_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32893
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4NO
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -208.746731485

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7222 -2.0502 0.2881 9.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2457 -30.1981 -28.6253 3.9468 -1.1292 -0.9715

JOB |

Energies

Energy Value Units
SCF Done: -208.746731485
Zero-point correction 0.057051 Eh
Thermal correction to Energy 0.064118 Eh
Thermal correction to Enthalpy 0.065062 Eh
Thermal correction to Gibbs Free Energy 0.025405 Eh
Sum of electronic and zero-point Energies -208.689681 Eh
Sum of electronic and thermal Energies -208.682613 Eh
Sum of electronic and thermal Enthalpies -208.681669 Eh
Sum of electronic and thermal Free Energies -208.721327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7222 -2.0502 0.2881 9.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2457 -30.1981 -28.6253 3.9468 -1.1292 -0.9715

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