GENERAL INFO

Title: /mn mn_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216767
Program: Gaussian 16 ES64L-G16RevC.01
Author: Skjelstad, Bastian Bjerkem
Formula: C23H27Co3MnN3O13
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 3

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: -7332.86645986 Eh

Spin

S^2

S**2 before annihilation = 2.2277

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1208 -0.1791 -5.8745 10.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6911 -259.0756 -266.6545 -0.6995 -0.2518 -0.4599

JOB |

Energies

Energy Value Units
SCF Done: -7332.86645986 Eh
Zero-point correction 0.506314 Eh
Thermal correction to Energy 0.550272 Eh
Thermal correction to Enthalpy 0.551217 Eh
Thermal correction to Gibbs Free Energy 0.427396 Eh
Sum of electronic and zero-point Energies -7332.360146 Eh
Sum of electronic and thermal Energies -7332.316188 Eh
Sum of electronic and thermal Enthalpies -7332.315243 Eh
Sum of electronic and thermal Free Energies -7332.439064 Eh

Spin

S^2

S**2 before annihilation = 2.2277

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1208 -0.1791 -5.8745 10.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6911 -259.0756 -266.6545 -0.6995 -0.2518 -0.4599

JOB |

Energies

Energy Value Units
SCF Done: -7332.86645986 Eh

Energy Value Units
HF -7332.8664599 Eh

Spin

S^2

S**2 before annihilation = 2.2277

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1208 -0.1791 -5.8745 10.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6911 -259.0757 -266.6545 -0.6995 -0.2518 -0.4599

JOB |

Energies

Energy Value Units
SCF Done: -7335.82680519 Eh

Energy Value Units
HF -7335.8268052 Eh

Spin

S^2

S**2 before annihilation = 2.2008

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5553 -0.1902 -6.2106 10.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1652 -259.8126 -267.4161 -0.7449 -1.0683 -0.4573

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