GENERAL INFO

Title: SR-ts5_c5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478517
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: -2339.61376478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2276 -4.9774 9.5851 10.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.7555 -273.8877 -305.9699 15.0144 -23.5607 -1.9624

JOB |

Energies

Energy Value Units
SCF Done: -2339.61376478 Eh
Zero-point correction 0.715084 Eh
Thermal correction to Energy 0.773877 Eh
Thermal correction to Enthalpy 0.774932 Eh
Thermal correction to Gibbs Free Energy 0.618160 Eh
Sum of electronic and zero-point Energies -2338.898681 Eh
Sum of electronic and thermal Energies -2338.839888 Eh
Sum of electronic and thermal Enthalpies -2338.838833 Eh
Sum of electronic and thermal Free Energies -2338.995605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2276 -4.9774 9.5851 10.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.7555 -273.8878 -305.9699 15.0143 -23.5607 -1.9624

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