GENERAL INFO

Title: /cr cr_8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216769
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 8

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: -7226.33952444 Eh

Spin

S^2

S**2 before annihilation = 15.8340

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3394 0.6526 -5.5322 10.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5104 -261.7109 -263.8161 -3.3636 1.6785 2.1656

JOB |

Energies

Energy Value Units
SCF Done: -7226.33952444 Eh
Zero-point correction 0.502367 Eh
Thermal correction to Energy 0.548502 Eh
Thermal correction to Enthalpy 0.549446 Eh
Thermal correction to Gibbs Free Energy 0.418929 Eh
Sum of electronic and zero-point Energies -7225.837157 Eh
Sum of electronic and thermal Energies -7225.791023 Eh
Sum of electronic and thermal Enthalpies -7225.790078 Eh
Sum of electronic and thermal Free Energies -7225.920595 Eh

Spin

S^2

S**2 before annihilation = 15.8340

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3394 0.6526 -5.5322 10.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5104 -261.7109 -263.8161 -3.3636 1.6785 2.1656

JOB |

Energies

Energy Value Units
SCF Done: -7226.33952444 Eh

Energy Value Units
HF -7226.3395244 Eh

Spin

S^2

S**2 before annihilation = 15.8340

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3394 0.6526 -5.5322 10.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5105 -261.7109 -263.8162 -3.3636 1.6784 2.1656

JOB |

Energies

Energy Value Units
SCF Done: -7229.28708755 Eh

Energy Value Units
HF -7229.2870875 Eh

Spin

S^2

S**2 before annihilation = 15.8329

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4993 0.6215 -5.6435 10.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9009 -262.4703 -265.0447 -3.3349 1.4335 2.3188

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