GENERAL INFO

Title: /template-3/ts1/c6 ts1c6_FFONIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237076
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: -3058.01727949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8215 4.1108 3.3473 5.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-458.4469 -359.8937 -381.1039 36.7635 27.9157 -46.9103

JOB |

Energies

Energy Value Units
SCF Done: -3058.01727949 Eh
Zero-point correction 0.716356 Eh
Thermal correction to Energy 0.791145 Eh
Thermal correction to Enthalpy 0.792262 Eh
Thermal correction to Gibbs Free Energy 0.597962 Eh
Sum of electronic and zero-point Energies -3057.300924 Eh
Sum of electronic and thermal Energies -3057.226135 Eh
Sum of electronic and thermal Enthalpies -3057.225017 Eh
Sum of electronic and thermal Free Energies -3057.419317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8215 4.1109 3.3473 5.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-458.4467 -359.8931 -381.1038 36.7636 27.9157 -46.9104

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