GENERAL INFO

Title: R-ts1prime_c_c11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478342
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C36H34NO7PdNa
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: -2259.71511666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0516 -3.6474 -1.4408 4.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.6901 -294.6277 -268.0095 6.6352 -3.0443 -25.3278

JOB |

Energies

Energy Value Units
SCF Done: -2259.71511666 Eh
Zero-point correction 0.628587 Eh
Thermal correction to Energy 0.680086 Eh
Thermal correction to Enthalpy 0.681141 Eh
Thermal correction to Gibbs Free Energy 0.539248 Eh
Sum of electronic and zero-point Energies -2259.086529 Eh
Sum of electronic and thermal Energies -2259.035031 Eh
Sum of electronic and thermal Enthalpies -2259.033976 Eh
Sum of electronic and thermal Free Energies -2259.175869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0516 -3.6474 -1.4408 4.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.6902 -294.6277 -268.0095 6.6351 -3.0443 -25.3277

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