GENERAL INFO

Title: 3_T
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478744
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C28H24CoF6N2O2
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 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: -3321.00853060 Eh

Spin

S^2

S**2 before annihilation = 2.4637

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3696 -1.4224 -1.7081 4.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6952 -191.7647 -207.6048 8.5289 3.7922 7.0573

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Energies

Energy Value Units
SCF Done: -3321.00853060 Eh
Zero-point correction 0.470514 Eh
Thermal correction to Energy 0.508147 Eh
Thermal correction to Enthalpy 0.509092 Eh
Thermal correction to Gibbs Free Energy 0.395957 Eh
Sum of electronic and zero-point Energies -3320.538017 Eh
Sum of electronic and thermal Energies -3320.500383 Eh
Sum of electronic and thermal Enthalpies -3320.499439 Eh
Sum of electronic and thermal Free Energies -3320.612573 Eh

Spin

S^2

S**2 before annihilation = 2.4637

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3696 -1.4224 -1.7081 4.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6952 -191.7647 -207.6048 8.5289 3.7922 7.0573

JOB |

Energies

Energy Value Units
SCF Done: -3323.35966698 Eh

Energy Value Units
HF -3323.359667 Eh

Spin

S^2

S**2 before annihilation = 2.4592

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6915 -1.3588 -1.6562 5.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.2731 -193.3669 -207.6404 9.5221 4.3173 7.2858

JOB |

Energies

Energy Value Units
SCF Done: -3323.63095164 Eh

Energy Value Units
HF -3323.6309516 Eh

Spin

S^2

S**2 before annihilation = 2.2539

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3770 -0.2675 -1.2719 4.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2521 -194.9366 -207.1052 10.6927 5.6163 6.8122

JOB |

Energies

Energy Value Units
SCF Done: -3322.71243105 Eh

Energy Value Units
HF -3322.7126296 Eh

Spin

S^2

S**2 before annihilation = 2.4198

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9000 -1.5064 -1.5901 5.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4817 -193.0174 -208.0025 7.9910 4.8104 7.1839

JOB |

Energies

Energy Value Units
SCF Done: -3321.65270150 Eh

Energy Value Units
HF -3321.6527016 Eh

Spin

S^2

S**2 before annihilation = 2.4635

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8119 -1.3249 -1.5496 5.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7952 -193.4756 -207.8227 9.5123 4.6410 7.1654

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