GENERAL INFO

Title: 15_S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478737
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: -3551.98494737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5235 0.3875 -3.9338 4.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.5360 -210.3558 -247.7177 7.2293 10.5411 -1.4562

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Energies

Energy Value Units
SCF Done: -3551.98494737 Eh
Zero-point correction 0.565950 Eh
Thermal correction to Energy 0.609188 Eh
Thermal correction to Enthalpy 0.610132 Eh
Thermal correction to Gibbs Free Energy 0.486588 Eh
Sum of electronic and zero-point Energies -3551.418997 Eh
Sum of electronic and thermal Energies -3551.375759 Eh
Sum of electronic and thermal Enthalpies -3551.374815 Eh
Sum of electronic and thermal Free Energies -3551.498359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5235 0.3875 -3.9338 4.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.5360 -210.3558 -247.7177 7.2293 10.5411 -1.4562

JOB |

Energies

Energy Value Units
SCF Done: -3554.59072503 Eh

Energy Value Units
HF -3554.590725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6831 -1.9148 -3.5808 4.3956

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.7652 -214.5634 -254.4441 12.6837 -1.5574 4.1188

JOB |

Energies

Energy Value Units
SCF Done: -3554.92600146 Eh

Energy Value Units
HF -3554.9260015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3578 -1.5044 -3.4292 3.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.5829 -216.4701 -250.6078 11.9448 -1.8102 4.6024

JOB |

Energies

Energy Value Units
SCF Done: -3553.86960646 Eh

Energy Value Units
HF -3553.8696065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4869 -1.9043 -3.4451 4.2078

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.4972 -216.1476 -253.6533 12.2879 -2.0123 4.0862

JOB |

Energies

Energy Value Units
SCF Done: -3552.68711148 Eh

Energy Value Units
HF -3552.6871115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4071 -1.8265 -3.6165 4.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.3328 -215.1911 -254.3120 12.6104 -1.4891 4.3965

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