GENERAL INFO

Title: R-ts2prime_c10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478415
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: -1595.46426310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3241 -2.7851 -1.5159 3.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5877 -193.9889 -192.8131 10.2374 -1.6048 11.0739

JOB |

Energies

Energy Value Units
SCF Done: -1595.46426310 Eh
Zero-point correction 0.483980 Eh
Thermal correction to Energy 0.524032 Eh
Thermal correction to Enthalpy 0.525087 Eh
Thermal correction to Gibbs Free Energy 0.407187 Eh
Sum of electronic and zero-point Energies -1594.980283 Eh
Sum of electronic and thermal Energies -1594.940231 Eh
Sum of electronic and thermal Enthalpies -1594.939176 Eh
Sum of electronic and thermal Free Energies -1595.057076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3241 -2.7851 -1.5159 3.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5877 -193.9889 -192.8130 10.2375 -1.6047 11.0740

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