GENERAL INFO

Title: /template-3/ts1/c5 5_ts1c5_BFONIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237094
Program: Gaussian 16 ES64L-G16RevC.01
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: -3058.01947136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3769 3.3203 -0.1441 4.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-459.6389 -344.6056 -394.6056 -50.0426 50.4149 -5.4473

JOB |

Energies

Energy Value Units
SCF Done: -3058.01947136 Eh
Zero-point correction 0.716411 Eh
Thermal correction to Energy 0.791355 Eh
Thermal correction to Enthalpy 0.792472 Eh
Thermal correction to Gibbs Free Energy 0.595235 Eh
Sum of electronic and zero-point Energies -3057.303060 Eh
Sum of electronic and thermal Energies -3057.228117 Eh
Sum of electronic and thermal Enthalpies -3057.226999 Eh
Sum of electronic and thermal Free Energies -3057.424237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3770 3.3203 -0.1441 4.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-459.6391 -344.6059 -394.6057 -50.0425 50.4148 -5.4473

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