GENERAL INFO

Title: /mo mo_6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216758
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 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: -6250.26842725 Eh

Spin

S^2

S**2 before annihilation = 8.8371

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0546 -0.2402 -6.0965 11.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5754 -267.3625 -280.7927 -1.0234 -3.0826 -1.9789

JOB |

Energies

Energy Value Units
SCF Done: -6250.26842725 Eh
Zero-point correction 0.500793 Eh
Thermal correction to Energy 0.547826 Eh
Thermal correction to Enthalpy 0.548770 Eh
Thermal correction to Gibbs Free Energy 0.415028 Eh
Sum of electronic and zero-point Energies -6249.767635 Eh
Sum of electronic and thermal Energies -6249.720601 Eh
Sum of electronic and thermal Enthalpies -6249.719657 Eh
Sum of electronic and thermal Free Energies -6249.853399 Eh

Spin

S^2

S**2 before annihilation = 8.8371

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0546 -0.2402 -6.0965 11.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5754 -267.3625 -280.7927 -1.0234 -3.0826 -1.9789

JOB |

Energies

Energy Value Units
SCF Done: -6250.26842725 Eh

Energy Value Units
HF -6250.2684273 Eh

Spin

S^2

S**2 before annihilation = 8.8371

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0546 -0.2402 -6.0965 11.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5754 -267.3625 -280.7926 -1.0234 -3.0826 -1.9789

JOB |

Energies

Energy Value Units
SCF Done: -6253.08523889 Eh

Energy Value Units
HF -6253.0852389 Eh

Spin

S^2

S**2 before annihilation = 8.8364

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1996 -0.2727 -5.9425 11.8076

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9518 -268.1715 -281.3755 -1.1283 -2.6597 -1.9124

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