GENERAL INFO

Title: Co-OH_-6_4
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/673
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: HCoO40PW11
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: -6 4

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: -3910.55270933 Eh

Spin

S^2

S**2 before annihilation = 3.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8658 0.0117 -9.4619 9.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-778.7292 -767.2015 -797.3632 0.0356 10.5316 0.0510

JOB |

Energies

Energy Value Units
SCF Done: -3910.55270933 Eh
Zero-point correction 0.155815 Eh
Thermal correction to Energy 0.217018 Eh
Thermal correction to Enthalpy 0.217962 Eh
Thermal correction to Gibbs Free Energy 0.067149 Eh
Sum of electronic and zero-point Energies -3910.396895 Eh
Sum of electronic and thermal Energies -3910.335692 Eh
Sum of electronic and thermal Enthalpies -3910.334748 Eh
Sum of electronic and thermal Free Energies -3910.485561 Eh

Spin

S^2

S**2 before annihilation = 3.7574

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8658 0.0117 -9.4619 9.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-778.7291 -767.2015 -797.3631 0.0356 10.5316 0.0510

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