GENERAL INFO

Title: SR-ts5_c7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478519
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: -2339.61391383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4471 -5.3725 9.4294 10.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.8676 -274.3925 -305.9759 15.0932 -21.9746 -1.1998

JOB |

Energies

Energy Value Units
SCF Done: -2339.61391383 Eh
Zero-point correction 0.715253 Eh
Thermal correction to Energy 0.774034 Eh
Thermal correction to Enthalpy 0.775089 Eh
Thermal correction to Gibbs Free Energy 0.618204 Eh
Sum of electronic and zero-point Energies -2338.898660 Eh
Sum of electronic and thermal Energies -2338.839880 Eh
Sum of electronic and thermal Enthalpies -2338.838825 Eh
Sum of electronic and thermal Free Energies -2338.995710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4471 -5.3725 9.4294 10.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.8676 -274.3924 -305.9759 15.0932 -21.9746 -1.1998

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