GENERAL INFO

Title: TS_11_12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478764
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C32H30CoF6N2O3
Calculation type: Geometry optimization TS
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: -3551.98526795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7786 2.0276 -3.1467 6.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3901 -211.3729 -239.0594 -3.5108 14.4737 -3.5753

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Energies

Energy Value Units
SCF Done: -3551.98526795 Eh
Zero-point correction 0.568069 Eh
Thermal correction to Energy 0.609233 Eh
Thermal correction to Enthalpy 0.610178 Eh
Thermal correction to Gibbs Free Energy 0.492228 Eh
Sum of electronic and zero-point Energies -3551.417199 Eh
Sum of electronic and thermal Energies -3551.376035 Eh
Sum of electronic and thermal Enthalpies -3551.375090 Eh
Sum of electronic and thermal Free Energies -3551.493040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7786 2.0276 -3.1467 6.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3901 -211.3730 -239.0593 -3.5108 14.4737 -3.5752

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Energies

Energy Value Units
SCF Done: -3554.58961842 Eh

Energy Value Units
HF -3554.5896184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7407 0.3886 -1.7089 4.1309

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9297 -214.8429 -245.1165 2.3018 1.3817 5.5554

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Energies

Energy Value Units
SCF Done: -3554.92059961 Eh

Energy Value Units
HF -3554.9205996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2891 0.1643 -1.4200 3.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0769 -215.7167 -242.8305 2.1213 1.5349 5.8142

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Energies

Energy Value Units
SCF Done: -3553.86427999 Eh

Energy Value Units
HF -3553.86428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5785 0.2878 -1.6660 3.9578

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.8466 -216.2740 -245.1735 2.2259 1.0521 5.5460

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Energies

Energy Value Units
SCF Done: -3552.69264128 Eh

Energy Value Units
HF -3552.6926413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8002 0.2783 -1.5592 4.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3223 -214.9585 -244.6393 2.2275 1.5356 5.4960

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