GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3f ch3f-ncch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33180
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H12FN
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 2

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: -314.332436355 Eh

Spin

S^2

S**2 before annihilation = 0.7502

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6085 0.4526 -0.0233 4.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4781 -57.1827 -57.1232 1.5189 0.9579 -0.0965

JOB |

Energies

Energy Value Units
SCF Done: -314.332436355 Eh
Zero-point correction 0.158429 Eh
Thermal correction to Energy 0.168577 Eh
Thermal correction to Enthalpy 0.169522 Eh
Thermal correction to Gibbs Free Energy 0.119764 Eh
Sum of electronic and zero-point Energies -314.174007 Eh
Sum of electronic and thermal Energies -314.163859 Eh
Sum of electronic and thermal Enthalpies -314.162915 Eh
Sum of electronic and thermal Free Energies -314.212673 Eh

Spin

S^2

S**2 before annihilation = 0.7502

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6085 0.4526 -0.0233 4.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4781 -57.1827 -57.1232 1.5189 0.9579 -0.0965

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