GENERAL INFO

Title: /template-3/ts2/amide-du 50
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237032
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: -3403.15602991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8786 -3.7406 -1.1369 7.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-488.4384 -365.4489 -432.4725 -40.9258 13.6573 0.7770

JOB |

Energies

Energy Value Units
SCF Done: -3403.15602991 Eh
Zero-point correction 0.848028 Eh
Thermal correction to Energy 0.935012 Eh
Thermal correction to Enthalpy 0.936130 Eh
Thermal correction to Gibbs Free Energy 0.711951 Eh
Sum of electronic and zero-point Energies -3402.308002 Eh
Sum of electronic and thermal Energies -3402.221018 Eh
Sum of electronic and thermal Enthalpies -3402.219900 Eh
Sum of electronic and thermal Free Energies -3402.444079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8786 -3.7406 -1.1369 7.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-488.4381 -365.4491 -432.4725 -40.9259 13.6572 0.7771

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