GENERAL INFO

Title: SS-ts5prime_a_c24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478385
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: -2568.23464765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4164 1.0942 0.5119 1.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.7822 -283.3973 -313.9001 -4.5553 4.4365 3.3518

JOB |

Energies

Energy Value Units
SCF Done: -2568.23464765 Eh
Zero-point correction 0.781228 Eh
Thermal correction to Energy 0.847208 Eh
Thermal correction to Enthalpy 0.848263 Eh
Thermal correction to Gibbs Free Energy 0.670372 Eh
Sum of electronic and zero-point Energies -2567.453419 Eh
Sum of electronic and thermal Energies -2567.387440 Eh
Sum of electronic and thermal Enthalpies -2567.386385 Eh
Sum of electronic and thermal Free Energies -2567.564275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4164 1.0942 0.5120 1.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.7821 -283.3970 -313.9001 -4.5553 4.4366 3.3517

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