GENERAL INFO

Title: TS_C-C_
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1183
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: H5O23W5Zr
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: -2120.45460040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3201 -6.2394 6.3604 9.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.3625 -367.6707 -339.2071 -13.8098 18.7233 -11.3135

JOB |

Energies

Energy Value Units
SCF Done: -2120.45460040 Eh
Zero-point correction 0.131550 Eh
Thermal correction to Energy 0.164854 Eh
Thermal correction to Enthalpy 0.165798 Eh
Thermal correction to Gibbs Free Energy 0.069951 Eh
Sum of electronic and zero-point Energies -2120.323050 Eh
Sum of electronic and thermal Energies -2120.289746 Eh
Sum of electronic and thermal Enthalpies -2120.288802 Eh
Sum of electronic and thermal Free Energies -2120.384649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3201 -6.2394 6.3604 9.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-361.3625 -367.6708 -339.2071 -13.8097 18.7232 -11.3135

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