GENERAL INFO

Title: 10_syn_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478723
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

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: -3552.04916339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5751 2.2691 -2.0382 7.2481

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.1749 -221.4425 -231.3147 -10.7981 5.0087 12.0256

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Energies

Energy Value Units
SCF Done: -3552.04916339 Eh
Zero-point correction 0.570197 Eh
Thermal correction to Energy 0.611772 Eh
Thermal correction to Enthalpy 0.612716 Eh
Thermal correction to Gibbs Free Energy 0.493819 Eh
Sum of electronic and zero-point Energies -3551.478966 Eh
Sum of electronic and thermal Energies -3551.437392 Eh
Sum of electronic and thermal Enthalpies -3551.436447 Eh
Sum of electronic and thermal Free Energies -3551.555345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5751 2.2691 -2.0382 7.2481

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.1749 -221.4425 -231.3147 -10.7981 5.0087 12.0256

JOB |

Energies

Energy Value Units
SCF Done: -3554.65196746 Eh

Energy Value Units
HF -3554.6519675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9498 2.3796 -2.1163 7.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9260 -222.8313 -232.0581 -11.4230 4.7301 12.5585

JOB |

Energies

Energy Value Units
SCF Done: -3554.97394431 Eh

Energy Value Units
HF -3554.9739443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1258 2.2960 -2.2804 7.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9301 -223.2753 -230.6531 -10.9363 4.7221 10.6886

JOB |

Energies

Energy Value Units
SCF Done: -3553.92205639 Eh

Energy Value Units
HF -3553.9220564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9694 2.2672 -1.9389 7.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.1993 -223.7013 -231.4040 -11.2110 4.2035 11.6851

JOB |

Energies

Energy Value Units
SCF Done: -3552.75122468 Eh

Energy Value Units
HF -3552.7512247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2086 2.3204 -2.0955 7.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.1319 -223.1353 -232.5102 -11.4022 4.7122 12.1345

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