GENERAL INFO

Title: /template-3/ts1/c4 ts1c4_FBIAIN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237063
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: -3058.02296585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5367 -0.9268 3.3440 6.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-408.1678 -365.6474 -373.1845 -38.1838 20.2455 -24.3603

JOB |

Energies

Energy Value Units
SCF Done: -3058.02296585 Eh
Zero-point correction 0.716769 Eh
Thermal correction to Energy 0.791628 Eh
Thermal correction to Enthalpy 0.792746 Eh
Thermal correction to Gibbs Free Energy 0.598253 Eh
Sum of electronic and zero-point Energies -3057.306197 Eh
Sum of electronic and thermal Energies -3057.231337 Eh
Sum of electronic and thermal Enthalpies -3057.230220 Eh
Sum of electronic and thermal Free Energies -3057.424713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5367 -0.9268 3.3440 6.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-408.1682 -365.6476 -373.1846 -38.1838 20.2455 -24.3606

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