GENERAL INFO

Title: 12_iso_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478758
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

JOB |

Energies

Energy Value Units
SCF Done: -3552.04722287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8687 0.1037 -8.2982 8.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.8445 -222.0172 -216.5189 4.6024 7.2240 -0.2423

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Energies

Energy Value Units
SCF Done: -3552.04722287 Eh
Zero-point correction 0.571374 Eh
Thermal correction to Energy 0.612303 Eh
Thermal correction to Enthalpy 0.613248 Eh
Thermal correction to Gibbs Free Energy 0.495447 Eh
Sum of electronic and zero-point Energies -3551.475849 Eh
Sum of electronic and thermal Energies -3551.434920 Eh
Sum of electronic and thermal Enthalpies -3551.433975 Eh
Sum of electronic and thermal Free Energies -3551.551776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8687 0.1037 -8.2982 8.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.8444 -222.0172 -216.5189 4.6024 7.2240 -0.2423

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Energies

Energy Value Units
SCF Done: -3554.64744056 Eh

Energy Value Units
HF -3554.6474406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5004 -4.8824 -3.6137 6.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.8057 -215.9793 -229.4281 1.0955 2.3568 0.6990

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Energies

Energy Value Units
SCF Done: -3554.97385866 Eh

Energy Value Units
HF -3554.9738587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3597 -4.8249 -3.0858 5.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.6082 -216.8517 -229.8157 1.6518 2.2303 0.4622

JOB |

Energies

Energy Value Units
SCF Done: -3553.91859171 Eh

Energy Value Units
HF -3553.9185917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6159 -4.8194 -3.3837 6.1063

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.1119 -217.7586 -230.4446 1.2285 2.2363 0.6793

JOB |

Energies

Energy Value Units
SCF Done: -3552.74769477 Eh

Energy Value Units
HF -3552.7476948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6798 -4.9327 -3.4514 6.2502

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.4951 -215.9525 -229.8910 1.0759 2.3496 0.5353

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