GENERAL INFO

Title: /template-3/ts1/c5 3_ts1c5_FFINA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237096
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C48H33F2N7O5Pd2
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: -3058.02384541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9936 -2.1835 3.0855 7.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-430.6710 -340.4766 -372.5342 38.7514 -24.9453 -15.3385

JOB |

Energies

Energy Value Units
SCF Done: -3058.02384541 Eh
Zero-point correction 0.716620 Eh
Thermal correction to Energy 0.791510 Eh
Thermal correction to Enthalpy 0.792628 Eh
Thermal correction to Gibbs Free Energy 0.596984 Eh
Sum of electronic and zero-point Energies -3057.307225 Eh
Sum of electronic and thermal Energies -3057.232335 Eh
Sum of electronic and thermal Enthalpies -3057.231217 Eh
Sum of electronic and thermal Free Energies -3057.426861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9936 -2.1835 3.0855 7.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-430.6711 -340.4766 -372.5342 38.7513 -24.9452 -15.3386

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