GENERAL INFO

Title: /DCM/EG_LG_DCM oTf_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32828
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CF3O3S
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: -961.807051750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8489 -0.0010 -0.0042 4.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1406 -61.2071 -61.2068 0.0058 -0.0013 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -961.807051750 Eh
Zero-point correction 0.026231 Eh
Thermal correction to Energy 0.033487 Eh
Thermal correction to Enthalpy 0.034431 Eh
Thermal correction to Gibbs Free Energy -0.006317 Eh
Sum of electronic and zero-point Energies -961.780821 Eh
Sum of electronic and thermal Energies -961.773565 Eh
Sum of electronic and thermal Enthalpies -961.772621 Eh
Sum of electronic and thermal Free Energies -961.813369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8489 -0.0010 -0.0042 4.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1406 -61.2071 -61.2068 0.0058 -0.0013 -0.0014

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