GENERAL INFO

Title: TSD1
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1177
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: HO21W5Zr
Calculation type: Geometry optimization TS
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -3 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1967.57823287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2369 0.5778 2.2856 4.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.8990 -345.6701 -337.5729 -5.2725 -10.5091 2.9616

JOB |

Energies

Energy Value Units
SCF Done: -1967.57823287 Eh
Zero-point correction 0.082461 Eh
Thermal correction to Energy 0.112672 Eh
Thermal correction to Enthalpy 0.113616 Eh
Thermal correction to Gibbs Free Energy 0.024329 Eh
Sum of electronic and zero-point Energies -1967.495772 Eh
Sum of electronic and thermal Energies -1967.465561 Eh
Sum of electronic and thermal Enthalpies -1967.464617 Eh
Sum of electronic and thermal Free Energies -1967.553904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2369 0.5778 2.2856 4.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.8991 -345.6703 -337.5731 -5.2726 -10.5091 2.9616

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