GENERAL INFO

Title: R-ts2prime_c2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478410
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: -1595.46472253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2811 1.1383 3.0542 3.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5664 -196.0703 -188.5765 -3.9140 -2.6730 3.0633

JOB |

Energies

Energy Value Units
SCF Done: -1595.46472253 Eh
Zero-point correction 0.483448 Eh
Thermal correction to Energy 0.523763 Eh
Thermal correction to Enthalpy 0.524818 Eh
Thermal correction to Gibbs Free Energy 0.405925 Eh
Sum of electronic and zero-point Energies -1594.981274 Eh
Sum of electronic and thermal Energies -1594.940960 Eh
Sum of electronic and thermal Enthalpies -1594.939905 Eh
Sum of electronic and thermal Free Energies -1595.058797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2811 1.1384 3.0543 3.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5664 -196.0703 -188.5766 -3.9139 -2.6730 3.0633

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