GENERAL INFO

Title: RS-ts5prime_a_c2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478622
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: -2568.22909503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7820 5.0351 -1.4454 5.2965

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.8647 -296.8581 -305.7516 4.3440 -1.8093 -2.1215

JOB |

Energies

Energy Value Units
SCF Done: -2568.22909503 Eh
Zero-point correction 0.780869 Eh
Thermal correction to Energy 0.845802 Eh
Thermal correction to Enthalpy 0.846857 Eh
Thermal correction to Gibbs Free Energy 0.672620 Eh
Sum of electronic and zero-point Energies -2567.448226 Eh
Sum of electronic and thermal Energies -2567.383293 Eh
Sum of electronic and thermal Enthalpies -2567.382238 Eh
Sum of electronic and thermal Free Energies -2567.556475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7820 5.0351 -1.4454 5.2965

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.8646 -296.8581 -305.7515 4.3440 -1.8093 -2.1215

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