GENERAL INFO

Title: S-ts2prime_a_c2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478422
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: -2340.75238076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9803 1.3314 1.0967 1.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.3883 -271.3661 -286.7090 6.2237 -2.6228 14.1537

JOB |

Energies

Energy Value Units
SCF Done: -2340.75238076 Eh
Zero-point correction 0.742579 Eh
Thermal correction to Energy 0.803232 Eh
Thermal correction to Enthalpy 0.804287 Eh
Thermal correction to Gibbs Free Energy 0.638371 Eh
Sum of electronic and zero-point Energies -2340.009802 Eh
Sum of electronic and thermal Energies -2339.949149 Eh
Sum of electronic and thermal Enthalpies -2339.948094 Eh
Sum of electronic and thermal Free Energies -2340.114010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9803 1.3314 1.0967 1.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.3884 -271.3662 -286.7091 6.2238 -2.6229 14.1536

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