GENERAL INFO

Title: Co-O_-5_2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/672
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: CoO40PW11
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -5 2

Full point group
Full point group CS NOp 2

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: -3909.69572417 Eh

Spin

S^2

S**2 before annihilation = 0.7651

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5627 -7.5731 0.0000 7.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-734.7327 -746.4277 -728.8013 1.4444 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3909.69572417 Eh
Zero-point correction 0.147485 Eh
Thermal correction to Energy 0.206530 Eh
Thermal correction to Enthalpy 0.207474 Eh
Thermal correction to Gibbs Free Energy 0.062747 Eh
Sum of electronic and zero-point Energies -3909.548239 Eh
Sum of electronic and thermal Energies -3909.489194 Eh
Sum of electronic and thermal Enthalpies -3909.488250 Eh
Sum of electronic and thermal Free Energies -3909.632977 Eh

Spin

S^2

S**2 before annihilation = 0.7651

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5627 -7.5731 -0.0000 7.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-734.7327 -746.4277 -728.8013 1.4444 0.0000 -0.0000

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