GENERAL INFO

Title: SR-ts5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478494
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C36H42NO8PdNa
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: -2339.61596616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3542 -5.5669 9.2772 10.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.2471 -277.1026 -302.6918 17.5329 -23.2892 -2.9982

JOB |

Energies

Energy Value Units
SCF Done: -2339.61596616 Eh
Zero-point correction 0.714155 Eh
Thermal correction to Energy 0.773480 Eh
Thermal correction to Enthalpy 0.774535 Eh
Thermal correction to Gibbs Free Energy 0.613467 Eh
Sum of electronic and zero-point Energies -2338.901812 Eh
Sum of electronic and thermal Energies -2338.842487 Eh
Sum of electronic and thermal Enthalpies -2338.841432 Eh
Sum of electronic and thermal Free Energies -2339.002500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3542 -5.5669 9.2772 10.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.2469 -277.1025 -302.6918 17.5330 -23.2892 -2.9982

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