GENERAL INFO

Title: /template-3/ts2/amide-dd 79
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237025
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C53H41F2N7O7Pd2
Calculation type: Geometry optimization TS
Method(s): RMN15
Temperature 353.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -3403.15806510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1300 -6.2957 -6.5715 9.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-428.7423 -377.5779 -441.9223 -38.6964 -24.0765 -15.9835

JOB |

Energies

Energy Value Units
SCF Done: -3403.15806510 Eh
Zero-point correction 0.847932 Eh
Thermal correction to Energy 0.934499 Eh
Thermal correction to Enthalpy 0.935617 Eh
Thermal correction to Gibbs Free Energy 0.713529 Eh
Sum of electronic and zero-point Energies -3402.310133 Eh
Sum of electronic and thermal Energies -3402.223566 Eh
Sum of electronic and thermal Enthalpies -3402.222448 Eh
Sum of electronic and thermal Free Energies -3402.444536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1300 -6.2957 -6.5715 9.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-428.7417 -377.5780 -441.9224 -38.6965 -24.0766 -15.9835

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