GENERAL INFO

Title: R-ts2_c2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478406
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: -1595.45519833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9315 0.8178 2.4825 2.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.6737 -182.7878 -197.9510 -2.9232 2.8276 -5.2089

JOB |

Energies

Energy Value Units
SCF Done: -1595.45519833 Eh
Zero-point correction 0.483367 Eh
Thermal correction to Energy 0.523867 Eh
Thermal correction to Enthalpy 0.524922 Eh
Thermal correction to Gibbs Free Energy 0.405995 Eh
Sum of electronic and zero-point Energies -1594.971831 Eh
Sum of electronic and thermal Energies -1594.931331 Eh
Sum of electronic and thermal Enthalpies -1594.930276 Eh
Sum of electronic and thermal Free Energies -1595.049204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9315 0.8178 2.4824 2.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.6737 -182.7878 -197.9510 -2.9232 2.8276 -5.2089

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