GENERAL INFO

Title: 3_iso_T
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480564
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: -2984.30684497 Eh

Spin

S^2

S**2 before annihilation = 2.2739

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2262 1.4661 0.0150 2.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7078 -161.2678 -193.2698 -6.4709 6.3737 6.6825

JOB |

Energies

Energy Value Units
SCF Done: -2984.30684497 Eh
Zero-point correction 0.465958 Eh
Thermal correction to Energy 0.499998 Eh
Thermal correction to Enthalpy 0.500943 Eh
Thermal correction to Gibbs Free Energy 0.393838 Eh
Sum of electronic and zero-point Energies -2983.840887 Eh
Sum of electronic and thermal Energies -2983.806847 Eh
Sum of electronic and thermal Enthalpies -2983.805902 Eh
Sum of electronic and thermal Free Energies -2983.913007 Eh

Spin

S^2

S**2 before annihilation = 2.2739

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2262 1.4661 0.0150 2.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7078 -161.2678 -193.2698 -6.4709 6.3737 6.6825

JOB |

Energies

Energy Value Units
SCF Done: -2986.25632968 Eh

Energy Value Units
HF -2986.2563297 Eh

Spin

S^2

S**2 before annihilation = 2.2667

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4154 1.6848 0.0868 2.9462

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9247 -161.7193 -193.7487 -6.4425 7.1930 7.1293

JOB |

Energies

Energy Value Units
SCF Done: -2986.49314916 Eh

Energy Value Units
HF -2986.49423 Eh

Spin

S^2

S**2 before annihilation = 2.0877

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3149 2.3602 0.5268 3.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0137 -163.0629 -192.8125 -4.8558 8.5626 5.6392

JOB |

Energies

Energy Value Units
SCF Done: -2985.63775331 Eh

Energy Value Units
HF -2985.6377533 Eh

Spin

S^2

S**2 before annihilation = 2.1699

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1873 1.9812 0.2467 2.9615

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4119 -162.0516 -193.8973 -6.3772 7.6957 6.6769

JOB |

Energies

Energy Value Units
SCF Done: -2984.76701450 Eh

Energy Value Units
HF -2984.7711169 Eh

Spin

S^2

S**2 before annihilation = 2.2035

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5620 1.7137 -0.0153 3.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7282 -161.2128 -193.9322 -7.0418 6.9901 7.3466

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