GENERAL INFO

Title: RR-ts5_c4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478399
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: -2339.58241002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6599 2.8886 3.4183 4.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.0767 -272.8494 -296.8253 7.7336 11.1801 18.5885

JOB |

Energies

Energy Value Units
SCF Done: -2339.58241002 Eh
Zero-point correction 0.717558 Eh
Thermal correction to Energy 0.775381 Eh
Thermal correction to Enthalpy 0.776436 Eh
Thermal correction to Gibbs Free Energy 0.623493 Eh
Sum of electronic and zero-point Energies -2338.864852 Eh
Sum of electronic and thermal Energies -2338.807029 Eh
Sum of electronic and thermal Enthalpies -2338.805974 Eh
Sum of electronic and thermal Free Energies -2338.958917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6599 2.8886 3.4182 4.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.0770 -272.8494 -296.8253 7.7336 11.1802 18.5884

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