GENERAL INFO

Title: /template-3/ts2/OAc 1_ts2_oac
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237050
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C51H38F2N6O6Pd2
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: -3195.54315370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8400 4.2594 -3.6300 5.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-385.2009 -383.0573 -408.9364 -54.1022 5.7376 -1.5843

JOB |

Energies

Energy Value Units
SCF Done: -3195.54315370 Eh
Zero-point correction 0.792169 Eh
Thermal correction to Energy 0.872949 Eh
Thermal correction to Enthalpy 0.874067 Eh
Thermal correction to Gibbs Free Energy 0.666202 Eh
Sum of electronic and zero-point Energies -3194.750985 Eh
Sum of electronic and thermal Energies -3194.670204 Eh
Sum of electronic and thermal Enthalpies -3194.669087 Eh
Sum of electronic and thermal Free Energies -3194.876952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8400 4.2593 -3.6299 5.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-385.2010 -383.0576 -408.9364 -54.1021 5.7376 -1.5844

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