GENERAL INFO

Title: /template-3/ts2/amide-du 31_du_mpaa
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237030
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: -3403.14947830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7727 3.8474 -1.0423 4.8556

Quadrupole moment

XX YY ZZ XY XZ YZ
-416.0303 -386.8677 -433.2748 -49.9100 -5.4961 -10.1568

JOB |

Energies

Energy Value Units
SCF Done: -3403.14947830 Eh
Zero-point correction 0.847996 Eh
Thermal correction to Energy 0.934816 Eh
Thermal correction to Enthalpy 0.935934 Eh
Thermal correction to Gibbs Free Energy 0.711876 Eh
Sum of electronic and zero-point Energies -3402.301482 Eh
Sum of electronic and thermal Energies -3402.214662 Eh
Sum of electronic and thermal Enthalpies -3402.213544 Eh
Sum of electronic and thermal Free Energies -3402.437602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7727 3.8474 -1.0422 4.8556

Quadrupole moment

XX YY ZZ XY XZ YZ
-416.0302 -386.8677 -433.2748 -49.9100 -5.4961 -10.1569

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