GENERAL INFO

Title: CoII_L_acac_CF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480556
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H14CoF3N2O2
Calculation type: Geometry optimization Minimum
Method(s): wB97xD nosymm M06L M06 PBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

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: -2559.02885548 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3679 1.9523 -0.0674 3.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0014 -104.5001 -142.6558 -11.8498 0.1883 0.6892

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Energies

Energy Value Units
SCF Done: -2559.02885548 Eh
Zero-point correction 0.282869 Eh
Thermal correction to Energy 0.304415 Eh
Thermal correction to Enthalpy 0.305360 Eh
Thermal correction to Gibbs Free Energy 0.230116 Eh
Sum of electronic and zero-point Energies -2558.745986 Eh
Sum of electronic and thermal Energies -2558.724440 Eh
Sum of electronic and thermal Enthalpies -2558.723496 Eh
Sum of electronic and thermal Free Energies -2558.798740 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3679 1.9523 -0.0674 3.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0014 -104.5001 -142.6558 -11.8498 0.1883 0.6892

JOB |

Energies

Energy Value Units
SCF Done: -2560.53096366 Eh

Energy Value Units
HF -2560.5309637 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4247 4.0818 -0.1962 5.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3149 -88.1467 -143.3255 -5.9435 0.7810 -0.5241

JOB |

Energies

Energy Value Units
SCF Done: -2560.68237985 Eh

Energy Value Units
HF -2560.6823798 Eh

Spin

S^2

S**2 before annihilation = 0.7682

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9831 3.7470 -0.1840 5.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1959 -90.9242 -141.4032 -6.1673 0.7350 -0.4882

JOB |

Energies

Energy Value Units
SCF Done: -2560.10725215 Eh

Energy Value Units
HF -2560.1072522 Eh

Spin

S^2

S**2 before annihilation = 0.7593

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5192 4.0872 -0.1952 5.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8089 -88.6473 -142.9820 -5.8689 0.7814 -0.5097

JOB |

Energies

Energy Value Units
SCF Done: -2559.39401303 Eh

Energy Value Units
HF -2559.394013 Eh

Spin

S^2

S**2 before annihilation = 0.7567

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6303 4.0330 -0.1942 5.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9504 -88.1427 -143.4989 -6.1261 0.7909 -0.5145

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