GENERAL INFO

Title: 10_iso_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478722
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

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: -3552.05498627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5185 0.0536 -0.8195 1.7264

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.0661 -227.7578 -225.5601 1.5702 18.9779 6.3861

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Energies

Energy Value Units
SCF Done: -3552.05498628 Eh
Zero-point correction 0.569327 Eh
Thermal correction to Energy 0.611201 Eh
Thermal correction to Enthalpy 0.612146 Eh
Thermal correction to Gibbs Free Energy 0.492173 Eh
Sum of electronic and zero-point Energies -3551.485659 Eh
Sum of electronic and thermal Energies -3551.443785 Eh
Sum of electronic and thermal Enthalpies -3551.442841 Eh
Sum of electronic and thermal Free Energies -3551.562813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5185 0.0536 -0.8195 1.7264

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.0661 -227.7578 -225.5601 1.5702 18.9779 6.3861

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Energies

Energy Value Units
SCF Done: -3554.65759351 Eh

Energy Value Units
HF -3554.6575935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6709 0.1353 -0.9706 1.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.2904 -229.3293 -226.0462 1.6332 19.9329 7.4006

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Energies

Energy Value Units
SCF Done: -3554.97918606 Eh

Energy Value Units
HF -3554.9791861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3445 -0.1334 -1.4040 2.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.3927 -230.6293 -224.3418 2.3748 18.1833 8.0024

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Energies

Energy Value Units
SCF Done: -3553.92733861 Eh

Energy Value Units
HF -3553.9273386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0498 0.0798 -0.8838 2.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9252 -230.9781 -225.8197 1.6615 18.4771 7.4330

JOB |

Energies

Energy Value Units
SCF Done: -3552.75738166 Eh

Energy Value Units
HF -3552.7573817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0537 -0.0323 -1.0091 2.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5082 -229.2608 -226.5347 2.1221 19.9813 7.6618

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