GENERAL INFO

Title: /cr cr_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216772
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 2

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: -7226.40959782 Eh

Spin

S^2

S**2 before annihilation = 0.7794

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4563 -0.1522 -5.0642 9.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9890 -260.4417 -265.9138 -0.6677 1.1135 -0.3735

JOB |

Energies

Energy Value Units
SCF Done: -7226.40959782 Eh
Zero-point correction 0.507300 Eh
Thermal correction to Energy 0.551112 Eh
Thermal correction to Enthalpy 0.552056 Eh
Thermal correction to Gibbs Free Energy 0.428952 Eh
Sum of electronic and zero-point Energies -7225.902298 Eh
Sum of electronic and thermal Energies -7225.858486 Eh
Sum of electronic and thermal Enthalpies -7225.857542 Eh
Sum of electronic and thermal Free Energies -7225.980646 Eh

Spin

S^2

S**2 before annihilation = 0.7794

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4563 -0.1522 -5.0642 9.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9890 -260.4417 -265.9139 -0.6677 1.1135 -0.3735

JOB |

Energies

Energy Value Units
SCF Done: -7226.40959782 Eh

Energy Value Units
HF -7226.4095978 Eh

Spin

S^2

S**2 before annihilation = 0.7794

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4564 -0.1522 -5.0643 9.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9892 -260.4417 -265.9140 -0.6677 1.1134 -0.3735

JOB |

Energies

Energy Value Units
SCF Done: -7229.36103044 Eh

Energy Value Units
HF -7229.3610304 Eh

Spin

S^2

S**2 before annihilation = 0.7758

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7038 -0.1613 -5.3233 9.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4648 -261.5076 -266.9415 -0.7030 0.6108 -0.3722

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