GENERAL INFO

Title: R-ts2prime_c5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478412
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: -1595.46302086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4508 2.8193 -1.5816 4.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7032 -194.9224 -192.5989 10.9402 1.3789 -11.0471

JOB |

Energies

Energy Value Units
SCF Done: -1595.46302086 Eh
Zero-point correction 0.484451 Eh
Thermal correction to Energy 0.524046 Eh
Thermal correction to Enthalpy 0.525101 Eh
Thermal correction to Gibbs Free Energy 0.410151 Eh
Sum of electronic and zero-point Energies -1594.978570 Eh
Sum of electronic and thermal Energies -1594.938975 Eh
Sum of electronic and thermal Enthalpies -1594.937920 Eh
Sum of electronic and thermal Free Energies -1595.052870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4508 2.8193 -1.5817 4.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7033 -194.9224 -192.5989 10.9401 1.3790 -11.0471

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