GENERAL INFO

Title: R-ts2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478405
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C24H29O5PdNa
Calculation type: Geometry optimization TS
Method(s): RMN15
Temperature 333.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1595.46252015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7657 0.3371 3.0757 4.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.1668 -192.6424 -185.6854 -6.9185 3.8185 -4.3351

JOB |

Energies

Energy Value Units
SCF Done: -1595.46252015 Eh
Zero-point correction 0.483400 Eh
Thermal correction to Energy 0.523659 Eh
Thermal correction to Enthalpy 0.524714 Eh
Thermal correction to Gibbs Free Energy 0.405606 Eh
Sum of electronic and zero-point Energies -1594.979120 Eh
Sum of electronic and thermal Energies -1594.938862 Eh
Sum of electronic and thermal Enthalpies -1594.937806 Eh
Sum of electronic and thermal Free Energies -1595.056915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7657 0.3371 3.0757 4.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.1669 -192.6423 -185.6853 -6.9185 3.8184 -4.3351

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