GENERAL INFO

Title: bs1Co-O-OH2_TS1B2-5_2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H2CoO41PW11
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 (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -3985.70594239 Eh

Spin

S^2

S**2 before annihilation = 1.1074

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5717 -1.9553 1.5199 5.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-765.3918 -765.6404 -748.5319 -3.6861 21.5859 -8.8198

JOB |

Energies

Energy Value Units
SCF Done: -3985.70594238 Eh
Zero-point correction 0.170543 Eh
Thermal correction to Energy 0.232151 Eh
Thermal correction to Enthalpy 0.233095 Eh
Thermal correction to Gibbs Free Energy 0.082389 Eh
Sum of electronic and zero-point Energies -3985.535400 Eh
Sum of electronic and thermal Energies -3985.473791 Eh
Sum of electronic and thermal Enthalpies -3985.472847 Eh
Sum of electronic and thermal Free Energies -3985.623553 Eh

Spin

S^2

S**2 before annihilation = 1.1073

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5718 -1.9554 1.5199 5.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-765.3913 -765.6407 -748.5325 -3.6860 21.5863 -8.8203

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