GENERAL INFO

Title: SR-ts8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478568
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: -2339.55691344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3457 -1.3104 4.8619 5.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.2152 -284.0697 -289.6799 13.8767 -7.2981 5.3879

JOB |

Energies

Energy Value Units
SCF Done: -2339.55691344 Eh
Zero-point correction 0.719713 Eh
Thermal correction to Energy 0.778807 Eh
Thermal correction to Enthalpy 0.779862 Eh
Thermal correction to Gibbs Free Energy 0.621955 Eh
Sum of electronic and zero-point Energies -2338.837201 Eh
Sum of electronic and thermal Energies -2338.778107 Eh
Sum of electronic and thermal Enthalpies -2338.777052 Eh
Sum of electronic and thermal Free Energies -2338.934958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3457 -1.3104 4.8619 5.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.2152 -284.0697 -289.6799 13.8767 -7.2981 5.3879

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