GENERAL INFO

Title: 12_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478759
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: -3551.99600100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5589 2.1444 0.6369 7.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.9161 -211.9237 -255.0378 -7.5656 11.3462 5.4607

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Energies

Energy Value Units
SCF Done: -3551.99600100 Eh
Zero-point correction 0.570534 Eh
Thermal correction to Energy 0.611429 Eh
Thermal correction to Enthalpy 0.612373 Eh
Thermal correction to Gibbs Free Energy 0.495176 Eh
Sum of electronic and zero-point Energies -3551.425467 Eh
Sum of electronic and thermal Energies -3551.384572 Eh
Sum of electronic and thermal Enthalpies -3551.383628 Eh
Sum of electronic and thermal Free Energies -3551.500825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5589 2.1444 0.6369 7.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.9161 -211.9237 -255.0378 -7.5656 11.3462 5.4607

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Energies

Energy Value Units
SCF Done: -3554.59918815 Eh

Energy Value Units
HF -3554.5991881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1914 0.8750 -5.7738 7.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3219 -213.9360 -254.1321 3.3933 -7.9288 1.3487

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Energies

Energy Value Units
SCF Done: -3554.92777716 Eh

Energy Value Units
HF -3554.9277772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8762 0.5311 -5.0759 6.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.1052 -215.2248 -251.1351 2.9397 -6.8641 2.0371

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Energies

Energy Value Units
SCF Done: -3553.87222533 Eh

Energy Value Units
HF -3553.8722253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1061 0.8213 -5.5740 6.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6877 -215.6076 -253.7154 3.3768 -7.8432 1.5994

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Energies

Energy Value Units
SCF Done: -3552.70059362 Eh

Energy Value Units
HF -3552.7005936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4280 0.7163 -5.6014 7.1760

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6538 -214.2169 -253.7128 3.1376 -7.6218 1.2615

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