GENERAL INFO

Title: TS_12_13_iso
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478767
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: -3551.98932192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9834 2.9717 -1.0026 5.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.8504 -213.0147 -238.5032 12.9138 5.3681 10.6665

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Energies

Energy Value Units
SCF Done: -3551.98932192 Eh
Zero-point correction 0.568860 Eh
Thermal correction to Energy 0.609647 Eh
Thermal correction to Enthalpy 0.610591 Eh
Thermal correction to Gibbs Free Energy 0.492444 Eh
Sum of electronic and zero-point Energies -3551.420462 Eh
Sum of electronic and thermal Energies -3551.379675 Eh
Sum of electronic and thermal Enthalpies -3551.378730 Eh
Sum of electronic and thermal Free Energies -3551.496878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9834 2.9717 -1.0026 5.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.8504 -213.0147 -238.5032 12.9138 5.3681 10.6665

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Energies

Energy Value Units
SCF Done: -3554.59410939 Eh

Energy Value Units
HF -3554.5941094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2518 -1.9029 2.2218 6.0116

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.5864 -224.4783 -237.8973 -4.9364 8.9840 -9.4390

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Energies

Energy Value Units
SCF Done: -3554.92201381 Eh

Energy Value Units
HF -3554.9220138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5699 -2.2643 2.1732 5.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7023 -223.7504 -237.3842 -4.0137 7.7672 -8.1338

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Energies

Energy Value Units
SCF Done: -3553.86875735 Eh

Energy Value Units
HF -3553.8687573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0261 -1.8959 2.2435 5.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6102 -225.2684 -238.7261 -5.1283 8.3981 -9.0927

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Energies

Energy Value Units
SCF Done: -3552.69736262 Eh

Energy Value Units
HF -3552.6973626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1644 -2.2082 2.2056 6.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1580 -224.3256 -237.6794 -4.5744 8.5077 -9.0078

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