GENERAL INFO

Title: Co-OH2_-5_4
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/675
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: H2CoO40PW11
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 4

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: -3911.03918881 Eh

Spin

S^2

S**2 before annihilation = 3.7552

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7324 2.1046 -0.0000 8.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-680.7346 -758.2077 -748.4014 -16.4140 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3911.03918881 Eh
Zero-point correction 0.168220 Eh
Thermal correction to Energy 0.229312 Eh
Thermal correction to Enthalpy 0.230257 Eh
Thermal correction to Gibbs Free Energy 0.079417 Eh
Sum of electronic and zero-point Energies -3910.870969 Eh
Sum of electronic and thermal Energies -3910.809876 Eh
Sum of electronic and thermal Enthalpies -3910.808932 Eh
Sum of electronic and thermal Free Energies -3910.959772 Eh

Spin

S^2

S**2 before annihilation = 3.7552

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7324 2.1046 -0.0000 8.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-680.7346 -758.2077 -748.4014 -16.4140 -0.0000 0.0000

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