GENERAL INFO

Title: /mn mn_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216766
Program: Gaussian 16 ES64L-G16RevC.01
Author: Skjelstad, Bastian Bjerkem
Formula: C23H27Co3MnN3O13
Calculation type: Geometry optimization Structure
Method(s): UTPSSh - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

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: -7332.84335467 Eh
Zero-point correction 0.505972 Eh
Thermal correction to Energy 0.550137 Eh
Thermal correction to Enthalpy 0.551081 Eh
Thermal correction to Gibbs Free Energy 0.426915 Eh
Sum of electronic and zero-point Energies -7332.337382 Eh
Sum of electronic and thermal Energies -7332.293218 Eh
Sum of electronic and thermal Enthalpies -7332.292274 Eh
Sum of electronic and thermal Free Energies -7332.416440 Eh

Spin

S^2

S**2 before annihilation = 6.0380

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9039 -0.2416 -7.3926 14.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9570 -255.0675 -265.5147 -0.6962 -3.0729 -0.7145

JOB |

Energies

Energy Value Units
SCF Done: -7332.84335491 Eh

Energy Value Units
HF -7332.8433549 Eh

Spin

S^2

S**2 before annihilation = 6.0380

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9039 -0.2416 -7.3926 14.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9571 -255.0675 -265.5148 -0.6962 -3.0729 -0.7145

JOB |

Energies

Energy Value Units
SCF Done: -7335.80422148 Eh

Energy Value Units
HF -7335.8042215 Eh

Spin

S^2

S**2 before annihilation = 6.0397

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7532 -0.2661 -7.9514 15.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1682 -255.1295 -266.4171 -0.7502 -4.6875 -0.7451

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