GENERAL INFO

Title: /template-3/ts2/amide-du 20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237037
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: -3403.15075011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3395 -2.9571 1.2716 10.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-523.6856 -364.0664 -437.9027 -50.3148 37.0391 10.8869

JOB |

Energies

Energy Value Units
SCF Done: -3403.15075011 Eh
Zero-point correction 0.848214 Eh
Thermal correction to Energy 0.934945 Eh
Thermal correction to Enthalpy 0.936063 Eh
Thermal correction to Gibbs Free Energy 0.712053 Eh
Sum of electronic and zero-point Energies -3402.302536 Eh
Sum of electronic and thermal Energies -3402.215805 Eh
Sum of electronic and thermal Enthalpies -3402.214687 Eh
Sum of electronic and thermal Free Energies -3402.438697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3395 -2.9571 1.2716 10.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-523.6858 -364.0671 -437.9029 -50.3149 37.0388 10.8871

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