GENERAL INFO

Title: CoII_L_acac
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478732
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H13CoF6N2O2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD UM06L UM06 UPBE1PBE - 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: -2895.72293661 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9204 -0.2086 0.0860 5.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8502 -133.6284 -162.3015 -0.0341 -0.2571 1.2756

JOB |

Energies

Energy Value Units
SCF Done: -2895.72293661 Eh
Zero-point correction 0.287688 Eh
Thermal correction to Energy 0.312886 Eh
Thermal correction to Enthalpy 0.313831 Eh
Thermal correction to Gibbs Free Energy 0.229195 Eh
Sum of electronic and zero-point Energies -2895.435249 Eh
Sum of electronic and thermal Energies -2895.410050 Eh
Sum of electronic and thermal Enthalpies -2895.409106 Eh
Sum of electronic and thermal Free Energies -2895.493741 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9204 -0.2086 0.0860 5.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8502 -133.6284 -162.3015 -0.0341 -0.2571 1.2756

JOB |

Energies

Energy Value Units
SCF Done: -2897.62904228 Eh

Energy Value Units
HF -2897.6290423 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2225 -0.1971 0.0696 6.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0108 -134.0926 -162.9224 0.0013 -0.2777 1.5300

JOB |

Energies

Energy Value Units
SCF Done: -2897.81963385 Eh

Energy Value Units
HF -2897.8196339 Eh

Spin

S^2

S**2 before annihilation = 0.7694

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8424 -0.1839 0.0633 6.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4912 -135.6835 -160.8822 0.0107 -0.2491 1.4074

JOB |

Energies

Energy Value Units
SCF Done: -2897.18122312 Eh

Energy Value Units
HF -2897.1812231 Eh

Spin

S^2

S**2 before annihilation = 0.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3387 -0.2178 0.0734 6.3429

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1538 -134.6138 -162.5605 0.0029 -0.2787 1.5504

JOB |

Energies

Energy Value Units
SCF Done: -2896.26950875 Eh

Energy Value Units
HF -2896.2695087 Eh

Spin

S^2

S**2 before annihilation = 0.7569

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4593 -0.1912 0.0674 6.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2385 -134.2984 -163.1171 0.0104 -0.2755 1.5382

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