GENERAL INFO

Title: /template-3/mono_HFIP ts1_2FFINIA_c6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236948
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C51H35F8N7O6Pd2
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: -3846.55096818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9255 4.8239 2.2738 5.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-388.5667 -483.7684 -427.5482 43.2368 23.5085 -5.9905

JOB |

Energies

Energy Value Units
SCF Done: -3846.55096818 Eh
Zero-point correction 0.782401 Eh
Thermal correction to Energy 0.870837 Eh
Thermal correction to Enthalpy 0.871955 Eh
Thermal correction to Gibbs Free Energy 0.646062 Eh
Sum of electronic and zero-point Energies -3845.768568 Eh
Sum of electronic and thermal Energies -3845.680131 Eh
Sum of electronic and thermal Enthalpies -3845.679013 Eh
Sum of electronic and thermal Free Energies -3845.904906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9255 4.8239 2.2738 5.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-388.5665 -483.7682 -427.5482 43.2367 23.5085 -5.9905

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