GENERAL INFO

Title: /Water/adducts_water/add_ch3och3 ch3och3-f_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32654
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6FO
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: -255.105537344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.5847 -2.3310 0.0001 15.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4258 -28.4284 -27.5567 -2.9128 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -255.105537344 Eh
Zero-point correction 0.080248 Eh
Thermal correction to Energy 0.086951 Eh
Thermal correction to Enthalpy 0.087895 Eh
Thermal correction to Gibbs Free Energy 0.048718 Eh
Sum of electronic and zero-point Energies -255.025289 Eh
Sum of electronic and thermal Energies -255.018587 Eh
Sum of electronic and thermal Enthalpies -255.017643 Eh
Sum of electronic and thermal Free Energies -255.056820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.5847 -2.3310 0.0001 15.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4259 -28.4284 -27.5567 -2.9128 0.0002 0.0000

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