GENERAL INFO

Title: TS_11_12_iso
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478765
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: -3551.99147245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3652 1.8629 -2.7972 7.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.7886 -217.0978 -235.1140 -6.6335 11.4454 -6.0580

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Energies

Energy Value Units
SCF Done: -3551.99147245 Eh
Zero-point correction 0.568245 Eh
Thermal correction to Energy 0.609423 Eh
Thermal correction to Enthalpy 0.610367 Eh
Thermal correction to Gibbs Free Energy 0.492169 Eh
Sum of electronic and zero-point Energies -3551.423227 Eh
Sum of electronic and thermal Energies -3551.382049 Eh
Sum of electronic and thermal Enthalpies -3551.381105 Eh
Sum of electronic and thermal Free Energies -3551.499304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3652 1.8629 -2.7972 7.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.7886 -217.0978 -235.1140 -6.6335 11.4454 -6.0580

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Energies

Energy Value Units
SCF Done: -3554.59658068 Eh

Energy Value Units
HF -3554.5965807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3402 -3.6819 2.9994 5.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4177 -223.7771 -237.4805 0.4971 3.3991 -7.1167

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Energies

Energy Value Units
SCF Done: -3554.92511886 Eh

Energy Value Units
HF -3554.9251189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8104 -3.7234 2.9164 5.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8983 -223.1591 -236.8432 0.5268 2.8389 -6.5200

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Energies

Energy Value Units
SCF Done: -3553.87023638 Eh

Energy Value Units
HF -3553.8702364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1225 -3.6574 3.0400 5.6893

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.6043 -224.4548 -238.2822 0.1283 2.8250 -6.9598

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Energies

Energy Value Units
SCF Done: -3552.70066706 Eh

Energy Value Units
HF -3552.7006671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3237 -3.8177 2.9258 5.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.7706 -223.7521 -237.1337 0.4505 3.3670 -6.9566

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