GENERAL INFO

Title: 11_iso_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478756
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: -3552.02328187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8299 -2.1596 -7.1088 7.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.2594 -232.7875 -207.6181 6.4785 8.9551 5.1221

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Energies

Energy Value Units
SCF Done: -3552.02328187 Eh
Zero-point correction 0.566722 Eh
Thermal correction to Energy 0.609975 Eh
Thermal correction to Enthalpy 0.610919 Eh
Thermal correction to Gibbs Free Energy 0.485726 Eh
Sum of electronic and zero-point Energies -3551.456560 Eh
Sum of electronic and thermal Energies -3551.413307 Eh
Sum of electronic and thermal Enthalpies -3551.412362 Eh
Sum of electronic and thermal Free Energies -3551.537556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8299 -2.1596 -7.1088 7.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.2594 -232.7875 -207.6181 6.4785 8.9551 5.1221

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Energies

Energy Value Units
SCF Done: -3554.62813825 Eh

Energy Value Units
HF -3554.6281382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8357 -7.2277 -1.1186 7.3614

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.0920 -213.5684 -223.6539 7.0636 2.7105 6.2698

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Energies

Energy Value Units
SCF Done: -3554.95956886 Eh

Energy Value Units
HF -3554.9595689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0683 -7.1711 -0.6102 7.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.7168 -212.8839 -223.9599 7.1497 2.4241 5.6500

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Energies

Energy Value Units
SCF Done: -3553.90032333 Eh

Energy Value Units
HF -3553.9003233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7598 -7.1732 -0.9016 7.2694

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.6815 -214.1676 -224.7636 6.8272 2.6030 6.0263

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Energies

Energy Value Units
SCF Done: -3552.72629387 Eh

Energy Value Units
HF -3552.7262939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7208 -7.3446 -0.9872 7.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.9638 -213.4356 -223.8366 7.3436 2.8800 6.1498

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