GENERAL INFO

Title: /mo mo_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216759
Program: Gaussian 16 ES64L-G16RevC.01
Author: Skjelstad, Bastian Bjerkem
Formula: C23H27Co3MoN3O13
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: -6250.30088858 Eh

Spin

S^2

S**2 before annihilation = 3.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5444 -0.1519 -5.4602 10.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5332 -268.3908 -275.9093 -0.8760 -3.6197 -0.3760

JOB |

Energies

Energy Value Units
SCF Done: -6250.30088858 Eh
Zero-point correction 0.503154 Eh
Thermal correction to Energy 0.549113 Eh
Thermal correction to Enthalpy 0.550057 Eh
Thermal correction to Gibbs Free Energy 0.420503 Eh
Sum of electronic and zero-point Energies -6249.797735 Eh
Sum of electronic and thermal Energies -6249.751776 Eh
Sum of electronic and thermal Enthalpies -6249.750832 Eh
Sum of electronic and thermal Free Energies -6249.880385 Eh

Spin

S^2

S**2 before annihilation = 3.7590

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5444 -0.1519 -5.4602 10.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5332 -268.3908 -275.9093 -0.8759 -3.6197 -0.3760

JOB |

Energies

Energy Value Units
SCF Done: -6250.30088858 Eh

Energy Value Units
HF -6250.3008886 Eh

Spin

S^2

S**2 before annihilation = 3.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5444 -0.1519 -5.4602 10.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5332 -268.3908 -275.9093 -0.8760 -3.6197 -0.3761

JOB |

Energies

Energy Value Units
SCF Done: -6253.11832607 Eh

Energy Value Units
HF -6253.1183261 Eh

Spin

S^2

S**2 before annihilation = 3.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6932 -0.1418 -5.2704 11.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2102 -268.7206 -276.6974 -0.8467 -2.9306 -0.4073

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