GENERAL INFO

Title: /template-3/ts1/c5 1_ts1c5_FBONIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237098
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: -3058.01975780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5432 -5.1927 1.4319 5.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-459.5058 -375.4349 -368.8251 51.8109 7.2019 -22.6465

JOB |

Energies

Energy Value Units
SCF Done: -3058.01975780 Eh
Zero-point correction 0.715384 Eh
Thermal correction to Energy 0.791001 Eh
Thermal correction to Enthalpy 0.792118 Eh
Thermal correction to Gibbs Free Energy 0.592625 Eh
Sum of electronic and zero-point Energies -3057.304374 Eh
Sum of electronic and thermal Energies -3057.228757 Eh
Sum of electronic and thermal Enthalpies -3057.227639 Eh
Sum of electronic and thermal Free Energies -3057.427133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5432 -5.1927 1.4319 5.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-459.5062 -375.4349 -368.8252 51.8109 7.2020 -22.6466

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