GENERAL INFO

Title: SS-ts5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478508
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: -2339.62868903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6597 -8.4518 -4.2624 9.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.2759 -268.7655 -288.2592 -17.3661 -9.0505 -4.7305

JOB |

Energies

Energy Value Units
SCF Done: -2339.62868903 Eh
Zero-point correction 0.715748 Eh
Thermal correction to Energy 0.774100 Eh
Thermal correction to Enthalpy 0.775155 Eh
Thermal correction to Gibbs Free Energy 0.620357 Eh
Sum of electronic and zero-point Energies -2338.912941 Eh
Sum of electronic and thermal Energies -2338.854589 Eh
Sum of electronic and thermal Enthalpies -2338.853534 Eh
Sum of electronic and thermal Free Energies -2339.008332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6597 -8.4518 -4.2624 9.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.2759 -268.7655 -288.2591 -17.3661 -9.0505 -4.7305

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