GENERAL INFO

Title: 3_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478763
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C28H24CoF6N2O2
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: -3321.00401264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7724 2.1446 -0.7762 4.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5473 -198.6638 -207.0381 17.6863 4.7308 4.9483

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Energies

Energy Value Units
SCF Done: -3321.00401264 Eh
Zero-point correction 0.474126 Eh
Thermal correction to Energy 0.510330 Eh
Thermal correction to Enthalpy 0.511274 Eh
Thermal correction to Gibbs Free Energy 0.403769 Eh
Sum of electronic and zero-point Energies -3320.529886 Eh
Sum of electronic and thermal Energies -3320.493682 Eh
Sum of electronic and thermal Enthalpies -3320.492738 Eh
Sum of electronic and thermal Free Energies -3320.600243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7724 2.1446 -0.7762 4.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5473 -198.6638 -207.0381 17.6863 4.7308 4.9483

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Energies

Energy Value Units
SCF Done: -3323.35529812 Eh

Energy Value Units
HF -3323.3552981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0435 -2.4925 -2.4729 3.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9930 -190.6161 -208.1304 13.8919 -4.1216 -1.8865

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Energies

Energy Value Units
SCF Done: -3323.64079544 Eh

Energy Value Units
HF -3323.6407954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0937 -2.6361 -2.2993 3.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.5926 -191.6339 -207.2726 13.0079 -4.4282 -1.9548

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Energies

Energy Value Units
SCF Done: -3322.71234675 Eh

Energy Value Units
HF -3322.7123467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2006 -2.3966 -2.3985 3.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3380 -191.4089 -208.5411 13.1113 -4.3032 -2.1215

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Energies

Energy Value Units
SCF Done: -3321.64374037 Eh

Energy Value Units
HF -3321.6437404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1772 -2.4956 -2.3710 3.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.6698 -190.5435 -208.0912 13.7627 -4.0842 -2.0150

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