GENERAL INFO

Title: 7_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478740
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H20CoF6N2O3
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD RM06L RM06 RPBE1PBE - 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: -3127.32189958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2099 0.6352 -1.9107 7.4858

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8905 -157.8340 -172.8110 0.0739 7.3074 -11.6413

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Energies

Energy Value Units
Zero-point correction 0.392937 Eh
Thermal correction to Energy 0.424229 Eh
Thermal correction to Enthalpy 0.425173 Eh
Thermal correction to Gibbs Free Energy 0.327650 Eh
Sum of electronic and zero-point Energies -3126.928962 Eh
Sum of electronic and thermal Energies -3126.897671 Eh
Sum of electronic and thermal Enthalpies -3126.896727 Eh
Sum of electronic and thermal Free Energies -3126.994250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2099 0.6352 -1.9107 7.4858

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8905 -157.8340 -172.8110 0.0739 7.3074 -11.6413

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Energies

Energy Value Units
SCF Done: -3129.47922982 Eh

Energy Value Units
HF -3129.4792298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0894 -5.0483 -2.8456 8.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9641 -154.3621 -174.3736 1.0464 -3.5757 13.7054

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Energies

Energy Value Units
SCF Done: -3129.72195373 Eh

Energy Value Units
HF -3129.7219537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9848 -4.8097 -2.6788 8.1318

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6230 -155.1736 -173.6074 0.7717 -3.0336 12.8393

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Energies

Energy Value Units
SCF Done: -3128.94826717 Eh

Energy Value Units
HF -3128.9482672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1060 -5.0907 -2.8000 8.4285

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6225 -154.9232 -174.4250 0.7862 -3.3986 13.4282

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Energies

Energy Value Units
SCF Done: -3127.92597858 Eh

Energy Value Units
HF -3127.9259786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2045 -5.0185 -2.7423 8.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8272 -154.5689 -174.6043 1.0224 -3.3399 13.4924

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