GENERAL INFO

Title: /mo mo_8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216757
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 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: -6250.26522317 Eh

Spin

S^2

S**2 before annihilation = 15.7679

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2917 -0.8096 -6.8490 12.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7353 -267.4977 -280.9182 1.7229 -6.7351 6.3684

JOB |

Energies

Energy Value Units
SCF Done: -6250.26522317 Eh
Zero-point correction 0.500639 Eh
Thermal correction to Energy 0.547948 Eh
Thermal correction to Enthalpy 0.548892 Eh
Thermal correction to Gibbs Free Energy 0.414230 Eh
Sum of electronic and zero-point Energies -6249.764584 Eh
Sum of electronic and thermal Energies -6249.717275 Eh
Sum of electronic and thermal Enthalpies -6249.716331 Eh
Sum of electronic and thermal Free Energies -6249.850993 Eh

Spin

S^2

S**2 before annihilation = 15.7679

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2917 -0.8096 -6.8490 12.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7353 -267.4978 -280.9181 1.7229 -6.7351 6.3684

JOB |

Energies

Energy Value Units
SCF Done: -6250.26522317 Eh

Energy Value Units
HF -6250.2652232 Eh

Spin

S^2

S**2 before annihilation = 15.7679

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2917 -0.8096 -6.8490 12.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7354 -267.4977 -280.9182 1.7229 -6.7351 6.3684

JOB |

Energies

Energy Value Units
SCF Done: -6253.08075108 Eh

Energy Value Units
HF -6253.0807511 Eh

Spin

S^2

S**2 before annihilation = 15.7703

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4302 -0.8011 -6.7610 12.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4316 -267.9991 -281.4048 1.5520 -6.1470 6.5633

Report data Creative Commons License
This HTML file Creative Commons License