GENERAL INFO

Title: R-ts2prime_c3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478411
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: -1595.46587550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2688 1.5362 2.9498 3.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2360 -192.4559 -189.1797 -3.8174 -1.1930 3.9837

JOB |

Energies

Energy Value Units
SCF Done: -1595.46587550 Eh
Zero-point correction 0.483621 Eh
Thermal correction to Energy 0.523798 Eh
Thermal correction to Enthalpy 0.524853 Eh
Thermal correction to Gibbs Free Energy 0.406879 Eh
Sum of electronic and zero-point Energies -1594.982255 Eh
Sum of electronic and thermal Energies -1594.942078 Eh
Sum of electronic and thermal Enthalpies -1594.941023 Eh
Sum of electronic and thermal Free Energies -1595.058996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2688 1.5362 2.9498 3.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2359 -192.4559 -189.1797 -3.8174 -1.1930 3.9838

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