GENERAL INFO

Title: /template-3/ts2/amide-dd 54
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237027
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: -3403.15627484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0142 5.1878 -4.0535 10.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-490.1315 -371.1306 -426.2661 -63.5172 12.7601 1.4984

JOB |

Energies

Energy Value Units
SCF Done: -3403.15627484 Eh
Zero-point correction 0.847653 Eh
Thermal correction to Energy 0.934659 Eh
Thermal correction to Enthalpy 0.935777 Eh
Thermal correction to Gibbs Free Energy 0.709496 Eh
Sum of electronic and zero-point Energies -3402.308622 Eh
Sum of electronic and thermal Energies -3402.221616 Eh
Sum of electronic and thermal Enthalpies -3402.220498 Eh
Sum of electronic and thermal Free Energies -3402.446778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0141 5.1878 -4.0535 10.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-490.1313 -371.1304 -426.2661 -63.5171 12.7600 1.4984

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