GENERAL INFO

Title: /cr cr_6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216770
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 6

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: -7226.34269742 Eh

Spin

S^2

S**2 before annihilation = 8.8598

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5710 -0.1256 -5.0614 9.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4199 -262.2889 -267.6298 -0.4306 0.9267 -0.2072

JOB |

Energies

Energy Value Units
SCF Done: -7226.34269741 Eh
Zero-point correction 0.502822 Eh
Thermal correction to Energy 0.548562 Eh
Thermal correction to Enthalpy 0.549506 Eh
Thermal correction to Gibbs Free Energy 0.420743 Eh
Sum of electronic and zero-point Energies -7225.839875 Eh
Sum of electronic and thermal Energies -7225.794135 Eh
Sum of electronic and thermal Enthalpies -7225.793191 Eh
Sum of electronic and thermal Free Energies -7225.921954 Eh

Spin

S^2

S**2 before annihilation = 8.8598

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5710 -0.1256 -5.0614 9.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4199 -262.2889 -267.6298 -0.4306 0.9267 -0.2072

JOB |

Energies

Energy Value Units
SCF Done: -7226.34269742 Eh

Energy Value Units
HF -7226.3426974 Eh

Spin

S^2

S**2 before annihilation = 8.8598

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5710 -0.1256 -5.0614 9.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4199 -262.2889 -267.6298 -0.4306 0.9267 -0.2072

JOB |

Energies

Energy Value Units
SCF Done: -7229.29311396 Eh

Energy Value Units
HF -7229.293114 Eh

Spin

S^2

S**2 before annihilation = 8.8561

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6951 -0.2184 -5.3045 10.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8214 -263.4754 -268.5228 -0.8004 0.6055 -0.0655

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