GENERAL INFO

Title: R-ts4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478604
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: -1595.45613204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8070 -1.6857 2.9994 3.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1732 -187.5582 -184.1097 -5.2882 22.7671 -6.8345

JOB |

Energies

Energy Value Units
SCF Done: -1595.45613204 Eh
Zero-point correction 0.479472 Eh
Thermal correction to Energy 0.520313 Eh
Thermal correction to Enthalpy 0.521368 Eh
Thermal correction to Gibbs Free Energy 0.398951 Eh
Sum of electronic and zero-point Energies -1594.976660 Eh
Sum of electronic and thermal Energies -1594.935819 Eh
Sum of electronic and thermal Enthalpies -1594.934764 Eh
Sum of electronic and thermal Free Energies -1595.057181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8070 -1.6857 2.9994 3.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1733 -187.5581 -184.1097 -5.2882 22.7671 -6.8345

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