GENERAL INFO

Title: 3_iso_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478762
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: -3320.99998139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3257 0.7557 1.3041 4.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9707 -198.8886 -212.0795 11.1421 9.1422 3.4112

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Energies

Energy Value Units
SCF Done: -3320.99998139 Eh
Zero-point correction 0.473561 Eh
Thermal correction to Energy 0.510021 Eh
Thermal correction to Enthalpy 0.510965 Eh
Thermal correction to Gibbs Free Energy 0.400114 Eh
Sum of electronic and zero-point Energies -3320.526420 Eh
Sum of electronic and thermal Energies -3320.489961 Eh
Sum of electronic and thermal Enthalpies -3320.489016 Eh
Sum of electronic and thermal Free Energies -3320.599867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3257 0.7557 1.3041 4.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9707 -198.8886 -212.0795 11.1421 9.1422 3.4112

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Energies

Energy Value Units
SCF Done: -3323.35309128 Eh

Energy Value Units
HF -3323.3530913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1332 -5.3042 2.4524 6.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4626 -183.8377 -211.9605 -11.2917 -1.3673 -6.3554

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Energies

Energy Value Units
SCF Done: -3323.63898465 Eh

Energy Value Units
HF -3323.6389846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3571 -5.3957 2.5254 6.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.0708 -184.1485 -209.9719 -11.4437 -1.0936 -6.6437

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Energies

Energy Value Units
SCF Done: -3322.71073161 Eh

Energy Value Units
HF -3322.7107316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9981 -5.3334 2.5225 6.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7343 -184.7901 -211.7310 -11.3772 -1.1511 -6.5571

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Energies

Energy Value Units
SCF Done: -3321.64304726 Eh

Energy Value Units
HF -3321.6430473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0969 -5.4726 2.5511 6.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4108 -183.4225 -211.8056 -11.2270 -1.3175 -6.6871

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