GENERAL INFO

Title: /template-3/ts1/c5 2_ts1c5_FFONIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237097
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: -3058.02480976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5476 -4.6455 1.5264 5.5137

Quadrupole moment

XX YY ZZ XY XZ YZ
-470.7908 -359.8341 -375.8967 -35.3984 -40.5125 -33.5985

JOB |

Energies

Energy Value Units
SCF Done: -3058.02480976 Eh
Zero-point correction 0.716124 Eh
Thermal correction to Energy 0.791223 Eh
Thermal correction to Enthalpy 0.792341 Eh
Thermal correction to Gibbs Free Energy 0.595946 Eh
Sum of electronic and zero-point Energies -3057.308686 Eh
Sum of electronic and thermal Energies -3057.233587 Eh
Sum of electronic and thermal Enthalpies -3057.232469 Eh
Sum of electronic and thermal Free Energies -3057.428864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5475 -4.6456 1.5264 5.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-470.7906 -359.8342 -375.8967 -35.3984 -40.5124 -33.5984

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