GENERAL INFO

Title: S-ts2prime_a_c5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478424
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: -2340.75191398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8018 -0.6026 2.5268 3.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.6527 -267.4191 -290.2642 7.0180 -10.0860 6.0540

JOB |

Energies

Energy Value Units
SCF Done: -2340.75191398 Eh
Zero-point correction 0.742786 Eh
Thermal correction to Energy 0.803306 Eh
Thermal correction to Enthalpy 0.804361 Eh
Thermal correction to Gibbs Free Energy 0.639936 Eh
Sum of electronic and zero-point Energies -2340.009128 Eh
Sum of electronic and thermal Energies -2339.948608 Eh
Sum of electronic and thermal Enthalpies -2339.947553 Eh
Sum of electronic and thermal Free Energies -2340.111978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8018 -0.6027 2.5267 3.8207

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.6527 -267.4190 -290.2641 7.0182 -10.0858 6.0540

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