GENERAL INFO

Title: S-ts2prime_a_c3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478423
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C36H44NO8PdNa
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: -2340.75376080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2854 1.2667 1.3878 2.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.5070 -278.0497 -287.7604 -1.0611 6.3267 5.9615

JOB |

Energies

Energy Value Units
SCF Done: -2340.75376080 Eh
Zero-point correction 0.742990 Eh
Thermal correction to Energy 0.803421 Eh
Thermal correction to Enthalpy 0.804476 Eh
Thermal correction to Gibbs Free Energy 0.640658 Eh
Sum of electronic and zero-point Energies -2340.010771 Eh
Sum of electronic and thermal Energies -2339.950340 Eh
Sum of electronic and thermal Enthalpies -2339.949285 Eh
Sum of electronic and thermal Free Energies -2340.113103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2854 1.2667 1.3877 2.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.5072 -278.0497 -287.7604 -1.0611 6.3266 5.9615

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