GENERAL INFO

Title: 2_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480553
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H15CoF3N2O2
Calculation type: Geometry optimization Minimum
Method(s): wB97xD nosymm M06L M06 PBE1PBE - Grimme-D3(BJ)
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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

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Energies

Energy Value Units
SCF Done: -2559.58670850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0963 3.2143 2.5240 4.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9785 -85.6670 -143.0277 -3.7853 -0.7721 0.8665

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Energies

Energy Value Units
SCF Done: -2559.58670850 Eh
Zero-point correction 0.291304 Eh
Thermal correction to Energy 0.312973 Eh
Thermal correction to Enthalpy 0.313917 Eh
Thermal correction to Gibbs Free Energy 0.239567 Eh
Sum of electronic and zero-point Energies -2559.295404 Eh
Sum of electronic and thermal Energies -2559.273735 Eh
Sum of electronic and thermal Enthalpies -2559.272791 Eh
Sum of electronic and thermal Free Energies -2559.347142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0963 3.2143 2.5240 4.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9785 -85.6670 -143.0277 -3.7853 -0.7721 0.8665

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Energies

Energy Value Units
SCF Done: -2561.09107427 Eh

Energy Value Units
HF -2561.0910743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7282 3.9364 -0.7904 5.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3364 -86.2525 -144.7532 6.4896 0.0319 -0.5303

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Energies

Energy Value Units
SCF Done: -2561.25041728 Eh

Energy Value Units
HF -2561.2504173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0835 3.6957 -0.9917 5.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2824 -88.7459 -142.8368 6.5785 0.4041 -0.4459

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Energies

Energy Value Units
SCF Done: -2560.66794069 Eh

Energy Value Units
HF -2560.6679407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7818 3.9571 -0.6946 5.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2236 -87.0401 -144.2766 6.3450 -0.0262 -0.4963

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Energies

Energy Value Units
SCF Done: -2559.95090174 Eh

Energy Value Units
HF -2559.9509017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9315 3.8810 -0.7425 5.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8864 -86.1778 -144.8689 6.6926 -0.0649 -0.5394

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