GENERAL INFO

Title: TS_15_16_iso
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478742
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: -3551.96374732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2778 2.0719 -1.4358 2.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.4201 -207.6778 -244.8391 -8.8831 9.5966 -1.0422

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Energies

Energy Value Units
SCF Done: -3551.96374732 Eh
Zero-point correction 0.567033 Eh
Thermal correction to Energy 0.608900 Eh
Thermal correction to Enthalpy 0.609844 Eh
Thermal correction to Gibbs Free Energy 0.490682 Eh
Sum of electronic and zero-point Energies -3551.396714 Eh
Sum of electronic and thermal Energies -3551.354848 Eh
Sum of electronic and thermal Enthalpies -3551.353903 Eh
Sum of electronic and thermal Free Energies -3551.473065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2778 2.0719 -1.4358 2.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.4201 -207.6777 -244.8391 -8.8831 9.5966 -1.0422

JOB |

Energies

Energy Value Units
SCF Done: -3554.56606108 Eh

Energy Value Units
HF -3554.5660611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1788 -3.1618 1.3023 3.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.5438 -205.1552 -244.3744 4.8907 -9.0814 -1.8521

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Energies

Energy Value Units
SCF Done: -3554.89631460 Eh

Energy Value Units
HF -3554.8963146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2646 -2.7963 1.3025 3.3339

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.7938 -206.7731 -242.1906 4.0744 -7.8624 -2.7315

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Energies

Energy Value Units
SCF Done: -3553.84269700 Eh

Energy Value Units
HF -3553.842697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1498 -3.0265 1.3484 3.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.8855 -206.8794 -244.0905 4.6887 -8.3134 -1.9696

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Energies

Energy Value Units
SCF Done: -3552.66649210 Eh

Energy Value Units
HF -3552.6664921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3699 -3.0403 1.3489 3.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.9875 -205.5749 -244.5376 4.5000 -9.0596 -2.1725

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