GENERAL INFO

Title: 3_T
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480563
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H25CoF3N2O2
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 3

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: -2984.31379110 Eh

Spin

S^2

S**2 before annihilation = 2.4451

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1558 1.2718 -1.3264 2.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2727 -157.5952 -188.3935 -3.1734 3.5982 7.4287

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Energies

Energy Value Units
SCF Done: -2984.31379110 Eh
Zero-point correction 0.465946 Eh
Thermal correction to Energy 0.498973 Eh
Thermal correction to Enthalpy 0.499917 Eh
Thermal correction to Gibbs Free Energy 0.399078 Eh
Sum of electronic and zero-point Energies -2983.847845 Eh
Sum of electronic and thermal Energies -2983.814818 Eh
Sum of electronic and thermal Enthalpies -2983.813874 Eh
Sum of electronic and thermal Free Energies -2983.914714 Eh

Spin

S^2

S**2 before annihilation = 2.4451

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1558 1.2718 -1.3264 2.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2727 -157.5952 -188.3935 -3.1734 3.5982 7.4287

JOB |

Energies

Energy Value Units
SCF Done: -2986.26118200 Eh

Energy Value Units
HF -2986.261182 Eh

Spin

S^2

S**2 before annihilation = 2.4395

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3901 1.4677 -1.2613 3.0754

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5676 -158.2910 -188.4719 -2.7122 4.1354 7.7359

JOB |

Energies

Energy Value Units
SCF Done: -2986.49410076 Eh

Energy Value Units
HF -2986.4941008 Eh

Spin

S^2

S**2 before annihilation = 2.2408

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1685 2.5119 -0.8836 3.4341

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3454 -161.1053 -188.0912 -0.5610 5.4488 7.1734

JOB |

Energies

Energy Value Units
SCF Done: -2985.64468814 Eh

Energy Value Units
HF -2985.6446882 Eh

Spin

S^2

S**2 before annihilation = 2.3831

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1879 1.7612 -1.1499 3.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0558 -160.0177 -189.0083 -2.2933 4.6471 7.5037

JOB |

Energies

Energy Value Units
SCF Done: -2984.77399208 Eh

Energy Value Units
HF -2984.7769921 Eh

Spin

S^2

S**2 before annihilation = 2.4666

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5080 1.5549 -1.1650 3.1725

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1846 -158.2940 -188.6624 -2.7442 4.4305 7.5856

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