GENERAL INFO

Title: SS-ts5prime_c1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478377
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: -2339.55233277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9424 1.4120 -1.7217 3.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.9031 -291.2252 -278.3801 -6.4645 17.2302 -6.7660

JOB |

Energies

Energy Value Units
SCF Done: -2339.55233277 Eh
Zero-point correction 0.716126 Eh
Thermal correction to Energy 0.774873 Eh
Thermal correction to Enthalpy 0.775928 Eh
Thermal correction to Gibbs Free Energy 0.616036 Eh
Sum of electronic and zero-point Energies -2338.836207 Eh
Sum of electronic and thermal Energies -2338.777460 Eh
Sum of electronic and thermal Enthalpies -2338.776405 Eh
Sum of electronic and thermal Free Energies -2338.936296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9424 1.4119 -1.7217 3.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.9032 -291.2253 -278.3801 -6.4644 17.2302 -6.7660

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