GENERAL INFO

Title: SS-ts5priem_a_c8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478390
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: -2568.24252528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3030 1.1573 1.2242 5.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.5995 -306.4202 -314.0518 -35.6770 -0.1369 -4.2518

JOB |

Energies

Energy Value Units
SCF Done: -2568.24252528 Eh
Zero-point correction 0.780947 Eh
Thermal correction to Energy 0.846463 Eh
Thermal correction to Enthalpy 0.847518 Eh
Thermal correction to Gibbs Free Energy 0.672648 Eh
Sum of electronic and zero-point Energies -2567.461579 Eh
Sum of electronic and thermal Energies -2567.396062 Eh
Sum of electronic and thermal Enthalpies -2567.395007 Eh
Sum of electronic and thermal Free Energies -2567.569878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3030 1.1573 1.2243 5.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.5995 -306.4200 -314.0517 -35.6770 -0.1369 -4.2518

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