GENERAL INFO

Title: 11_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478757
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: -3552.03008308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6991 -0.9581 -7.8843 8.3884

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.1121 -233.3522 -203.2979 15.4315 8.8786 1.7612

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Energies

Energy Value Units
SCF Done: -3552.03008308 Eh
Zero-point correction 0.566868 Eh
Thermal correction to Energy 0.609775 Eh
Thermal correction to Enthalpy 0.610720 Eh
Thermal correction to Gibbs Free Energy 0.489044 Eh
Sum of electronic and zero-point Energies -3551.463215 Eh
Sum of electronic and thermal Energies -3551.420308 Eh
Sum of electronic and thermal Enthalpies -3551.419363 Eh
Sum of electronic and thermal Free Energies -3551.541039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6991 -0.9581 -7.8843 8.3884

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.1122 -233.3522 -203.2979 15.4315 8.8786 1.7612

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Energies

Energy Value Units
SCF Done: -3554.63336288 Eh

Energy Value Units
HF -3554.6333629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0709 3.2777 3.6067 5.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.3401 -232.2570 -215.7961 -18.0815 -6.4820 -0.3112

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Energies

Energy Value Units
SCF Done: -3554.96323132 Eh

Energy Value Units
HF -3554.9632313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0213 3.3106 3.1870 5.0202

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.4006 -231.4108 -216.4254 -16.7396 -6.7901 -0.2932

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Energies

Energy Value Units
SCF Done: -3553.90545392 Eh

Energy Value Units
HF -3553.9054539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2225 3.2024 3.4807 5.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.1387 -232.9890 -217.0848 -17.3328 -6.7084 -0.2851

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Energies

Energy Value Units
SCF Done: -3552.72945434 Eh

Energy Value Units
HF -3552.7294543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2987 3.2597 3.5004 5.3069

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9279 -232.2947 -216.0993 -17.9917 -6.7648 -0.3524

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