GENERAL INFO

Title: /mn mn_7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216765
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 7

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: -7332.80534080 Eh

Spin

S^2

S**2 before annihilation = 12.3533

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5285 0.4550 -7.3291 11.2542

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3002 -262.2079 -264.9562 -1.2028 -2.0249 -1.1924

JOB |

Energies

Energy Value Units
SCF Done: -7332.80534080 Eh
Zero-point correction 0.502120 Eh
Thermal correction to Energy 0.547909 Eh
Thermal correction to Enthalpy 0.548853 Eh
Thermal correction to Gibbs Free Energy 0.419531 Eh
Sum of electronic and zero-point Energies -7332.303221 Eh
Sum of electronic and thermal Energies -7332.257432 Eh
Sum of electronic and thermal Enthalpies -7332.256488 Eh
Sum of electronic and thermal Free Energies -7332.385810 Eh

Spin

S^2

S**2 before annihilation = 12.3533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5285 0.4550 -7.3291 11.2542

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3003 -262.2079 -264.9562 -1.2028 -2.0249 -1.1924

JOB |

Energies

Energy Value Units
SCF Done: -7332.80534080 Eh

Energy Value Units
HF -7332.8053408 Eh

Spin

S^2

S**2 before annihilation = 12.3533

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5285 0.4550 -7.3291 11.2542

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3001 -262.2079 -264.9562 -1.2028 -2.0248 -1.1924

JOB |

Energies

Energy Value Units
SCF Done: -7335.76253164 Eh

Energy Value Units
HF -7335.7625316 Eh

Spin

S^2

S**2 before annihilation = 12.3245

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8600 0.4861 -7.5852 11.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4487 -262.5206 -266.1473 -1.0530 -2.5633 -1.2318

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