GENERAL INFO

Title: SS-ts5_c1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478507
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: -2339.62210177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8036 2.4797 -7.5950 8.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.9093 -286.2030 -263.3348 9.6415 -22.2885 -10.7687

JOB |

Energies

Energy Value Units
SCF Done: -2339.62210177 Eh
Zero-point correction 0.715520 Eh
Thermal correction to Energy 0.773885 Eh
Thermal correction to Enthalpy 0.774940 Eh
Thermal correction to Gibbs Free Energy 0.619121 Eh
Sum of electronic and zero-point Energies -2338.906582 Eh
Sum of electronic and thermal Energies -2338.848217 Eh
Sum of electronic and thermal Enthalpies -2338.847162 Eh
Sum of electronic and thermal Free Energies -2339.002981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8036 2.4797 -7.5950 8.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.9093 -286.2029 -263.3349 9.6415 -22.2885 -10.7687

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