GENERAL INFO

Title: RR-ts5_c3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478400
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: -2339.58010408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3048 3.5600 3.1030 4.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.9576 -269.6102 -298.1156 6.8561 14.0546 16.4366

JOB |

Energies

Energy Value Units
SCF Done: -2339.58010408 Eh
Zero-point correction 0.717384 Eh
Thermal correction to Energy 0.775457 Eh
Thermal correction to Enthalpy 0.776512 Eh
Thermal correction to Gibbs Free Energy 0.621275 Eh
Sum of electronic and zero-point Energies -2338.862720 Eh
Sum of electronic and thermal Energies -2338.804647 Eh
Sum of electronic and thermal Enthalpies -2338.803592 Eh
Sum of electronic and thermal Free Energies -2338.958829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3048 3.5600 3.1030 4.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.9576 -269.6102 -298.1157 6.8561 14.0546 16.4366

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