GENERAL INFO

Title: /template-3/ts1/c5 6_ts1c5_FBINIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237093
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: -3058.01858340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9729 -0.7069 3.7844 7.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-454.3967 -336.2476 -362.0113 -7.0733 16.0759 -17.8476

JOB |

Energies

Energy Value Units
SCF Done: -3058.01858340 Eh
Zero-point correction 0.716238 Eh
Thermal correction to Energy 0.791413 Eh
Thermal correction to Enthalpy 0.792531 Eh
Thermal correction to Gibbs Free Energy 0.595106 Eh
Sum of electronic and zero-point Energies -3057.302345 Eh
Sum of electronic and thermal Energies -3057.227170 Eh
Sum of electronic and thermal Enthalpies -3057.226052 Eh
Sum of electronic and thermal Free Energies -3057.423478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9729 -0.7069 3.7844 7.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-454.3968 -336.2475 -362.0113 -7.0732 16.0759 -17.8477

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