GENERAL INFO

Title: SS-ts5prime_a_c0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478378
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: -2568.23639826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4580 -0.3006 0.5240 0.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.2642 -283.3201 -311.3463 7.3535 0.5595 8.8455

JOB |

Energies

Energy Value Units
SCF Done: -2568.23639826 Eh
Zero-point correction 0.780820 Eh
Thermal correction to Energy 0.846771 Eh
Thermal correction to Enthalpy 0.847826 Eh
Thermal correction to Gibbs Free Energy 0.670902 Eh
Sum of electronic and zero-point Energies -2567.455579 Eh
Sum of electronic and thermal Energies -2567.389627 Eh
Sum of electronic and thermal Enthalpies -2567.388572 Eh
Sum of electronic and thermal Free Energies -2567.565496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4580 -0.3006 0.5240 0.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.2644 -283.3202 -311.3463 7.3534 0.5596 8.8454

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