GENERAL INFO

Title: RR-ts5_c1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478512
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: -2339.62752351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9648 2.0393 6.7951 7.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.8260 -242.4105 -304.2557 10.6492 22.6747 12.7047

JOB |

Energies

Energy Value Units
SCF Done: -2339.62752351 Eh
Zero-point correction 0.715235 Eh
Thermal correction to Energy 0.772900 Eh
Thermal correction to Enthalpy 0.773955 Eh
Thermal correction to Gibbs Free Energy 0.620245 Eh
Sum of electronic and zero-point Energies -2338.912288 Eh
Sum of electronic and thermal Energies -2338.854624 Eh
Sum of electronic and thermal Enthalpies -2338.853569 Eh
Sum of electronic and thermal Free Energies -2339.007278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9648 2.0393 6.7951 7.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.8260 -242.4105 -304.2557 10.6492 22.6747 12.7047

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