GENERAL INFO

Title: /mo mo_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216760
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 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: -6250.30701302 Eh

Spin

S^2

S**2 before annihilation = 0.7566

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8221 -0.2123 -5.9202 10.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1722 -264.7188 -274.8609 -1.0195 -4.5579 -0.6576

JOB |

Energies

Energy Value Units
SCF Done: -6250.30701302 Eh
Zero-point correction 0.506264 Eh
Thermal correction to Energy 0.550506 Eh
Thermal correction to Enthalpy 0.551450 Eh
Thermal correction to Gibbs Free Energy 0.426801 Eh
Sum of electronic and zero-point Energies -6249.800749 Eh
Sum of electronic and thermal Energies -6249.756507 Eh
Sum of electronic and thermal Enthalpies -6249.755563 Eh
Sum of electronic and thermal Free Energies -6249.880212 Eh

Spin

S^2

S**2 before annihilation = 0.7566

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8221 -0.2123 -5.9202 10.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1723 -264.7188 -274.8609 -1.0195 -4.5580 -0.6576

JOB |

Energies

Energy Value Units
SCF Done: -6250.30701302 Eh

Energy Value Units
HF -6253.1252116 Eh

Spin

S^2

S**2 before annihilation = 0.7566

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9090 -0.2075 -5.9337 10.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9320 -265.6939 -275.0800 -1.0030 -4.6468 -0.6274

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