GENERAL INFO

Title: 16_iso_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478738
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: -3552.04718109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4717 -3.2245 -2.8303 5.5191

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.9478 -244.6762 -219.2046 -7.8620 -12.1277 5.6355

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Energies

Energy Value Units
SCF Done: -3552.04718109 Eh
Zero-point correction 0.568139 Eh
Thermal correction to Energy 0.610481 Eh
Thermal correction to Enthalpy 0.611425 Eh
Thermal correction to Gibbs Free Energy 0.490048 Eh
Sum of electronic and zero-point Energies -3551.479042 Eh
Sum of electronic and thermal Energies -3551.436700 Eh
Sum of electronic and thermal Enthalpies -3551.435756 Eh
Sum of electronic and thermal Free Energies -3551.557133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4717 -3.2245 -2.8303 5.5191

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.9478 -244.6762 -219.2046 -7.8620 -12.1277 5.6355

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Energies

Energy Value Units
SCF Done: -3554.64889337 Eh

Energy Value Units
HF -3554.6488934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2439 -0.7409 2.6113 2.9858

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.5362 -215.9733 -225.1533 17.8297 -3.2013 -12.3929

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Energies

Energy Value Units
SCF Done: -3554.96895181 Eh

Energy Value Units
HF -3554.9689518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3313 -0.3518 2.3326 2.7087

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.7217 -217.3261 -224.2525 16.5462 -2.7329 -12.0029

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Energies

Energy Value Units
SCF Done: -3553.91839761 Eh

Energy Value Units
HF -3553.9183976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3806 -0.7006 2.5019 2.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.3790 -217.3202 -225.5954 16.9938 -3.2591 -12.2965

JOB |

Energies

Energy Value Units
SCF Done: -3552.74781272 Eh

Energy Value Units
HF -3552.7478127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4383 -0.6484 2.5919 3.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.5165 -216.1806 -225.2043 17.6982 -3.1496 -12.3284

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