GENERAL INFO

Title: Co-O-OH2_TS1B2-5_2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/677
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: O
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: -5 2

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: -3986.09758094 Eh

Spin

S^2

S**2 before annihilation = 1.2823

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2714 -1.3432 -0.4237 3.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-746.1213 -742.8857 -738.9001 -3.2445 16.0095 -6.1833

JOB |

Energies

Energy Value Units
SCF Done: -3986.09758094 Eh
Zero-point correction 0.170791 Eh
Thermal correction to Energy 0.232298 Eh
Thermal correction to Enthalpy 0.233243 Eh
Thermal correction to Gibbs Free Energy 0.082662 Eh
Sum of electronic and zero-point Energies -3985.926790 Eh
Sum of electronic and thermal Energies -3985.865283 Eh
Sum of electronic and thermal Enthalpies -3985.864338 Eh
Sum of electronic and thermal Free Energies -3986.014919 Eh

Spin

S^2

S**2 before annihilation = 1.2823

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2714 -1.3432 -0.4237 3.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-746.1213 -742.8857 -738.9001 -3.2445 16.0095 -6.1833

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