GENERAL INFO

Title: RS-ts5prime_a_c5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478624
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C38H46NO10PdNa
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: -2568.22623651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5267 5.3386 -1.3827 5.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.3879 -294.4351 -304.9745 2.1012 -4.6967 -0.0342

JOB |

Energies

Energy Value Units
SCF Done: -2568.22623651 Eh
Zero-point correction 0.780540 Eh
Thermal correction to Energy 0.846683 Eh
Thermal correction to Enthalpy 0.847738 Eh
Thermal correction to Gibbs Free Energy 0.668646 Eh
Sum of electronic and zero-point Energies -2567.445697 Eh
Sum of electronic and thermal Energies -2567.379554 Eh
Sum of electronic and thermal Enthalpies -2567.378499 Eh
Sum of electronic and thermal Free Energies -2567.557590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5267 5.3386 -1.3828 5.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.3880 -294.4353 -304.9747 2.1011 -4.6967 -0.0341

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