GENERAL INFO

Title: /template-3/Pd_Ag ts1_PdAg(OAc)3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236950
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C50H37F2N6O8Pd2Ag
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: -3453.92172010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2529 2.8670 4.1551 5.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-399.6654 -380.5451 -435.2387 33.9478 5.7119 -0.7314

JOB |

Energies

Energy Value Units
SCF Done: -3453.92172010 Eh
Zero-point correction 0.776946 Eh
Thermal correction to Energy 0.863429 Eh
Thermal correction to Enthalpy 0.864547 Eh
Thermal correction to Gibbs Free Energy 0.640839 Eh
Sum of electronic and zero-point Energies -3453.144775 Eh
Sum of electronic and thermal Energies -3453.058291 Eh
Sum of electronic and thermal Enthalpies -3453.057173 Eh
Sum of electronic and thermal Free Energies -3453.280881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2529 2.8670 4.1551 5.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-399.6655 -380.5449 -435.2387 33.9478 5.7119 -0.7314

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