GENERAL INFO

Title: TS_12_13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478766
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: -3551.97953820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1241 4.6379 -3.9654 7.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.8331 -198.2449 -243.1546 -6.2786 15.4494 -10.6154

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Energies

Energy Value Units
SCF Done: -3551.97953820 Eh
Zero-point correction 0.567736 Eh
Thermal correction to Energy 0.608664 Eh
Thermal correction to Enthalpy 0.609608 Eh
Thermal correction to Gibbs Free Energy 0.492966 Eh
Sum of electronic and zero-point Energies -3551.411802 Eh
Sum of electronic and thermal Energies -3551.370874 Eh
Sum of electronic and thermal Enthalpies -3551.369930 Eh
Sum of electronic and thermal Free Energies -3551.486572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1241 4.6379 -3.9654 7.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.8331 -198.2450 -243.1546 -6.2786 15.4494 -10.6153

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Energies

Energy Value Units
SCF Done: -3554.58351255 Eh

Energy Value Units
HF -3554.5835126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7919 2.7933 -0.3897 4.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.0121 -206.1871 -250.4080 8.4211 3.0598 11.4910

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Energies

Energy Value Units
SCF Done: -3554.91042356 Eh

Energy Value Units
HF -3554.9104236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6002 2.4033 -0.2148 4.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.8520 -208.1329 -248.1198 7.7032 2.8712 11.1023

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Energies

Energy Value Units
SCF Done: -3553.85782378 Eh

Energy Value Units
HF -3553.8578238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6701 2.7135 -0.3559 4.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.5412 -207.7916 -250.4705 8.3414 2.6178 11.3912

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Energies

Energy Value Units
SCF Done: -3552.68578017 Eh

Energy Value Units
HF -3552.6857802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9005 2.6008 -0.3938 4.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.0141 -206.5277 -250.1665 8.0925 2.9609 11.1793

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