GENERAL INFO

Title: /template-3/mono_HFIP ts1_3FFONIA_c2_HFIP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236947
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: -3846.53797293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3798 -3.4803 0.8896 9.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-508.1527 -428.3958 -454.2056 14.8186 -48.0243 19.6282

JOB |

Energies

Energy Value Units
SCF Done: -3846.53797293 Eh
Zero-point correction 0.781544 Eh
Thermal correction to Energy 0.871002 Eh
Thermal correction to Enthalpy 0.872120 Eh
Thermal correction to Gibbs Free Energy 0.642173 Eh
Sum of electronic and zero-point Energies -3845.756429 Eh
Sum of electronic and thermal Energies -3845.666971 Eh
Sum of electronic and thermal Enthalpies -3845.665853 Eh
Sum of electronic and thermal Free Energies -3845.895800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3798 -3.4803 0.8895 9.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-508.1528 -428.3956 -454.2055 14.8186 -48.0243 19.6281

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