GENERAL INFO

Title: /template-3/ts1/c6 ts1c6_BFINIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237082
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: -3058.02358075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0453 2.5066 -2.3122 6.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-407.4556 -340.2461 -404.3745 -64.5289 10.1893 -0.7937

JOB |

Energies

Energy Value Units
SCF Done: -3058.02358075 Eh
Zero-point correction 0.716807 Eh
Thermal correction to Energy 0.791571 Eh
Thermal correction to Enthalpy 0.792689 Eh
Thermal correction to Gibbs Free Energy 0.597104 Eh
Sum of electronic and zero-point Energies -3057.306774 Eh
Sum of electronic and thermal Energies -3057.232010 Eh
Sum of electronic and thermal Enthalpies -3057.230892 Eh
Sum of electronic and thermal Free Energies -3057.426476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0453 2.5066 -2.3123 6.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-407.4556 -340.2461 -404.3744 -64.5288 10.1892 -0.7937

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