GENERAL INFO

Title: /DCM/ch3-EG_LG_DCM ch3oTf_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32789
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3F3O3S
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: 0 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: -1001.54155456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1149 4.3948 0.1092 4.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5428 -59.1171 -62.9470 -5.5183 0.4248 -0.7979

JOB |

Energies

Energy Value Units
SCF Done: -1001.54155456 Eh
Zero-point correction 0.065952 Eh
Thermal correction to Energy 0.074644 Eh
Thermal correction to Enthalpy 0.075588 Eh
Thermal correction to Gibbs Free Energy 0.031645 Eh
Sum of electronic and zero-point Energies -1001.475602 Eh
Sum of electronic and thermal Energies -1001.466910 Eh
Sum of electronic and thermal Enthalpies -1001.465966 Eh
Sum of electronic and thermal Free Energies -1001.509910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1149 4.3948 0.1092 4.8784

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5428 -59.1171 -62.9470 -5.5183 0.4248 -0.7979

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