GENERAL INFO

Title: ts3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478602
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C24H29O5PdNa
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: -1595.45722994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2121 -3.8078 1.5048 4.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6956 -175.5474 -209.1199 16.6435 -8.5164 9.6002

JOB |

Energies

Energy Value Units
SCF Done: -1595.45722994 Eh
Zero-point correction 0.485817 Eh
Thermal correction to Energy 0.525318 Eh
Thermal correction to Enthalpy 0.526373 Eh
Thermal correction to Gibbs Free Energy 0.410668 Eh
Sum of electronic and zero-point Energies -1594.971413 Eh
Sum of electronic and thermal Energies -1594.931912 Eh
Sum of electronic and thermal Enthalpies -1594.930857 Eh
Sum of electronic and thermal Free Energies -1595.046562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2121 -3.8078 1.5048 4.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6957 -175.5474 -209.1199 16.6436 -8.5163 9.6002

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