GENERAL INFO

Title: 15_iso_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478736
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C32H30CoF6N2O3
Calculation type: Geometry optimization Minimum
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: -3551.99090269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0235 1.2146 -2.3803 3.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.6813 -203.4831 -246.7576 -6.6114 12.1637 1.4272

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Energies

Energy Value Units
SCF Done: -3551.99090269 Eh
Zero-point correction 0.567042 Eh
Thermal correction to Energy 0.609909 Eh
Thermal correction to Enthalpy 0.610853 Eh
Thermal correction to Gibbs Free Energy 0.488931 Eh
Sum of electronic and zero-point Energies -3551.423861 Eh
Sum of electronic and thermal Energies -3551.380994 Eh
Sum of electronic and thermal Enthalpies -3551.380049 Eh
Sum of electronic and thermal Free Energies -3551.501971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0235 1.2146 -2.3803 3.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.6813 -203.4831 -246.7576 -6.6114 12.1637 1.4272

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Energies

Energy Value Units
SCF Done: -3554.59521318 Eh

Energy Value Units
HF -3554.5952132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7029 2.1638 2.4973 3.7173

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.4311 -202.3049 -243.9336 2.0724 11.8503 -0.1831

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Energies

Energy Value Units
SCF Done: -3554.92971854 Eh

Energy Value Units
HF -3554.9297185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8489 1.9415 2.5511 3.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.4069 -204.5180 -241.0804 1.7742 10.3300 1.0730

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Energies

Energy Value Units
SCF Done: -3553.87267848 Eh

Energy Value Units
HF -3553.8726785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8322 2.1487 2.5217 3.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.3361 -204.3970 -243.3668 2.2296 10.8474 0.0418

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Energies

Energy Value Units
SCF Done: -3552.69191719 Eh

Energy Value Units
HF -3552.6919172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8373 2.0620 2.6374 3.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.8925 -202.7525 -243.9574 1.9009 11.8836 0.2046

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