GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3och2ch3 ch3och2ch3-cf3_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33062
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H8F3O
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: -532.238095960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2118 -0.7366 -1.2562 11.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8919 -54.7908 -53.7943 -7.8566 2.9771 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -532.238095960 Eh
Zero-point correction 0.117639 Eh
Thermal correction to Energy 0.129017 Eh
Thermal correction to Enthalpy 0.129961 Eh
Thermal correction to Gibbs Free Energy 0.077010 Eh
Sum of electronic and zero-point Energies -532.120457 Eh
Sum of electronic and thermal Energies -532.109079 Eh
Sum of electronic and thermal Enthalpies -532.108135 Eh
Sum of electronic and thermal Free Energies -532.161086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2118 -0.7366 -1.2562 11.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8919 -54.7908 -53.7943 -7.8566 2.9771 0.0009

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