GENERAL INFO

Title: /cr cr_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216771
Program: Gaussian 16 ES64L-G16RevC.01
Author: Skjelstad, Bastian Bjerkem
Formula: C23H27CrCo3N3O13
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 4

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: -7226.38088005 Eh

Spin

S^2

S**2 before annihilation = 3.8351

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3279 -0.1879 -6.2959 9.6629

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6694 -260.8226 -266.2852 -0.6271 0.1276 -0.9690

JOB |

Energies

Energy Value Units
SCF Done: -7226.38088005 Eh
Zero-point correction 0.505320 Eh
Thermal correction to Energy 0.550070 Eh
Thermal correction to Enthalpy 0.551014 Eh
Thermal correction to Gibbs Free Energy 0.424408 Eh
Sum of electronic and zero-point Energies -7225.875561 Eh
Sum of electronic and thermal Energies -7225.830810 Eh
Sum of electronic and thermal Enthalpies -7225.829866 Eh
Sum of electronic and thermal Free Energies -7225.956472 Eh

Spin

S^2

S**2 before annihilation = 3.8351

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3279 -0.1879 -6.2959 9.6629

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6693 -260.8226 -266.2851 -0.6271 0.1277 -0.9690

JOB |

Energies

Energy Value Units
SCF Done: -7226.38088005 Eh

Energy Value Units
HF -7226.38088 Eh

Spin

S^2

S**2 before annihilation = 3.8351

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3279 -0.1879 -6.2959 9.6629

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6693 -260.8226 -266.2851 -0.6271 0.1277 -0.9690

JOB |

Energies

Energy Value Units
SCF Done: -7229.33087054 Eh

Energy Value Units
HF -7229.3308705 Eh

Spin

S^2

S**2 before annihilation = 3.8307

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6470 -0.2018 -6.5527 10.0725

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0733 -261.6629 -267.5433 -0.6258 -0.3208 -1.0354

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