GENERAL INFO

Title: /tc tc_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216754
Program: Gaussian 16 ES64L-G16RevC.01
Author: Skjelstad, Bastian Bjerkem
Formula: C23H27Co3N3O13Tc
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 5

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -6262.81700628 Eh

Spin

S^2

S**2 before annihilation = 6.0144

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5303 -0.1742 -3.8686 9.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8450 -266.8211 -275.7376 -0.9763 1.8877 -0.7897

JOB |

Energies

Energy Value Units
SCF Done: -6262.81700628 Eh
Zero-point correction 0.502751 Eh
Thermal correction to Energy 0.548814 Eh
Thermal correction to Enthalpy 0.549759 Eh
Thermal correction to Gibbs Free Energy 0.418344 Eh
Sum of electronic and zero-point Energies -6262.314256 Eh
Sum of electronic and thermal Energies -6262.268192 Eh
Sum of electronic and thermal Enthalpies -6262.267248 Eh
Sum of electronic and thermal Free Energies -6262.398662 Eh

Spin

S^2

S**2 before annihilation = 6.0144

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5303 -0.1742 -3.8686 9.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8451 -266.8211 -275.7377 -0.9763 1.8877 -0.7897

JOB |

Energies

Energy Value Units
SCF Done: -6262.81700628 Eh

Energy Value Units
HF -6262.8170063 Eh

Spin

S^2

S**2 before annihilation = 6.0144

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5303 -0.1742 -3.8686 9.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8450 -266.8211 -275.7376 -0.9763 1.8877 -0.7897

JOB |

Energies

Energy Value Units
SCF Done: -6265.63843741 Eh

Energy Value Units
HF -6265.6384374 Eh

Spin

S^2

S**2 before annihilation = 6.0155

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7076 -0.1437 -3.5925 9.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4500 -267.6359 -276.1728 -0.8538 2.5788 -0.7755

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