GENERAL INFO

Title: SS-ts5prime_a_c21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478382
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C38H46NO10PdNa
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: -2568.23645103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4268 -0.3795 -0.6343 0.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.0162 -284.6298 -312.4507 -9.6711 0.2855 -5.9580

JOB |

Energies

Energy Value Units
SCF Done: -2568.23645103 Eh
Zero-point correction 0.780855 Eh
Thermal correction to Energy 0.846794 Eh
Thermal correction to Enthalpy 0.847849 Eh
Thermal correction to Gibbs Free Energy 0.671169 Eh
Sum of electronic and zero-point Energies -2567.455596 Eh
Sum of electronic and thermal Energies -2567.389657 Eh
Sum of electronic and thermal Enthalpies -2567.388602 Eh
Sum of electronic and thermal Free Energies -2567.565282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4268 -0.3795 -0.6343 0.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.0162 -284.6299 -312.4508 -9.6711 0.2856 -5.9580

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