GENERAL INFO

Title: /template-3/ts2/amide-du 40_ts2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237029
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: -3403.15256127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9353 3.6734 -3.7903 10.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-495.6404 -372.5230 -434.3046 -55.5073 18.4749 -0.8200

JOB |

Energies

Energy Value Units
SCF Done: -3403.15256127 Eh
Zero-point correction 0.847393 Eh
Thermal correction to Energy 0.934737 Eh
Thermal correction to Enthalpy 0.935855 Eh
Thermal correction to Gibbs Free Energy 0.707891 Eh
Sum of electronic and zero-point Energies -3402.305168 Eh
Sum of electronic and thermal Energies -3402.217824 Eh
Sum of electronic and thermal Enthalpies -3402.216706 Eh
Sum of electronic and thermal Free Energies -3402.444670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9353 3.6734 -3.7903 10.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-495.6406 -372.5233 -434.3046 -55.5075 18.4749 -0.8200

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