GENERAL INFO

Title: SS-ts5_c5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478509
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: -2339.62634703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9038 8.0824 -5.3679 9.8876

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.6490 -265.0528 -287.0300 -14.3342 10.2161 1.0629

JOB |

Energies

Energy Value Units
SCF Done: -2339.62634703 Eh
Zero-point correction 0.715255 Eh
Thermal correction to Energy 0.773828 Eh
Thermal correction to Enthalpy 0.774883 Eh
Thermal correction to Gibbs Free Energy 0.618734 Eh
Sum of electronic and zero-point Energies -2338.911092 Eh
Sum of electronic and thermal Energies -2338.852519 Eh
Sum of electronic and thermal Enthalpies -2338.851464 Eh
Sum of electronic and thermal Free Energies -2339.007613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9038 8.0824 -5.3679 9.8876

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.6490 -265.0528 -287.0300 -14.3343 10.2161 1.0629

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