GENERAL INFO

Title: RS-ts8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478505
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: -2339.60960378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3630 3.5065 -3.7607 6.1439

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.1123 -274.1890 -300.1906 21.5389 17.6044 -15.5405

JOB |

Energies

Energy Value Units
SCF Done: -2339.60960378 Eh
Zero-point correction 0.716617 Eh
Thermal correction to Energy 0.776756 Eh
Thermal correction to Enthalpy 0.777811 Eh
Thermal correction to Gibbs Free Energy 0.613706 Eh
Sum of electronic and zero-point Energies -2338.892987 Eh
Sum of electronic and thermal Energies -2338.832848 Eh
Sum of electronic and thermal Enthalpies -2338.831793 Eh
Sum of electronic and thermal Free Energies -2338.995897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3630 3.5065 -3.7607 6.1439

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.1124 -274.1891 -300.1907 21.5389 17.6044 -15.5404

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