GENERAL INFO

Title: SS-ts5prime_a_c22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478383
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: -2568.23506372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6935 -0.8659 -0.2436 1.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.6628 -293.5025 -319.6607 -3.0385 -10.2694 0.0217

JOB |

Energies

Energy Value Units
SCF Done: -2568.23506372 Eh
Zero-point correction 0.781824 Eh
Thermal correction to Energy 0.847462 Eh
Thermal correction to Enthalpy 0.848517 Eh
Thermal correction to Gibbs Free Energy 0.673227 Eh
Sum of electronic and zero-point Energies -2567.453240 Eh
Sum of electronic and thermal Energies -2567.387602 Eh
Sum of electronic and thermal Enthalpies -2567.386547 Eh
Sum of electronic and thermal Free Energies -2567.561837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6935 -0.8659 -0.2436 1.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.6627 -293.5024 -319.6607 -3.0385 -10.2694 0.0218

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