GENERAL INFO

Title: R-ts2prime_c1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478409
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: -1595.46392072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2994 1.0308 3.1720 3.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1895 -193.0628 -188.5928 -3.9985 -0.6369 3.0728

JOB |

Energies

Energy Value Units
SCF Done: -1595.46392072 Eh
Zero-point correction 0.483472 Eh
Thermal correction to Energy 0.523747 Eh
Thermal correction to Enthalpy 0.524802 Eh
Thermal correction to Gibbs Free Energy 0.405993 Eh
Sum of electronic and zero-point Energies -1594.980449 Eh
Sum of electronic and thermal Energies -1594.940174 Eh
Sum of electronic and thermal Enthalpies -1594.939119 Eh
Sum of electronic and thermal Free Energies -1595.057927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2993 1.0308 3.1720 3.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1896 -193.0629 -188.5929 -3.9985 -0.6369 3.0727

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