GENERAL INFO

Title: bs1Co4-SK-O-OH2+H2O_TS2-10_11
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/691
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: H6Co4O72P2W18
Calculation type: Geometry optimization TS
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -10 11

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -7238.99736428 Eh

Spin

S^2

S**2 before annihilation = 31.7088

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3333 -1.6653 0.4515 2.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-2073.5513 -1439.2504 -1465.0574 54.6470 0.4287 2.5731

JOB |

Energies

Energy Value Units
SCF Done: -7238.99736427 Eh
Zero-point correction 0.328488 Eh
Thermal correction to Energy 0.442750 Eh
Thermal correction to Enthalpy 0.443694 Eh
Thermal correction to Gibbs Free Energy 0.188513 Eh
Sum of electronic and zero-point Energies -7238.668877 Eh
Sum of electronic and thermal Energies -7238.554614 Eh
Sum of electronic and thermal Enthalpies -7238.553670 Eh
Sum of electronic and thermal Free Energies -7238.808851 Eh

Spin

S^2

S**2 before annihilation = 31.7088

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3333 -1.6653 0.4515 2.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-2073.5513 -1439.2504 -1465.0574 54.6470 0.4287 2.5731

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