GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nhcho ch3nhcho-f_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33128
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5FNO
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: -309.297476580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0023 -5.9689 0.1756 17.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3815 -32.2155 -32.7130 4.4691 1.8543 0.4176

JOB |

Energies

Energy Value Units
SCF Done: -309.297476580 Eh
Zero-point correction 0.074982 Eh
Thermal correction to Energy 0.082050 Eh
Thermal correction to Enthalpy 0.082995 Eh
Thermal correction to Gibbs Free Energy 0.042885 Eh
Sum of electronic and zero-point Energies -309.222495 Eh
Sum of electronic and thermal Energies -309.215426 Eh
Sum of electronic and thermal Enthalpies -309.214482 Eh
Sum of electronic and thermal Free Energies -309.254591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0023 -5.9689 0.1756 17.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3815 -32.2155 -32.7130 4.4691 1.8543 0.4176

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