GENERAL INFO

Title: /template-3/ts1/c5 7_ts1c5_BBINIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237092
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: -3058.02596707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4672 1.0613 0.3976 6.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-442.1059 -356.1750 -358.4536 -8.7193 -10.3860 -5.9949

JOB |

Energies

Energy Value Units
SCF Done: -3058.02596707 Eh
Zero-point correction 0.716388 Eh
Thermal correction to Energy 0.791493 Eh
Thermal correction to Enthalpy 0.792610 Eh
Thermal correction to Gibbs Free Energy 0.595385 Eh
Sum of electronic and zero-point Energies -3057.309579 Eh
Sum of electronic and thermal Energies -3057.234474 Eh
Sum of electronic and thermal Enthalpies -3057.233357 Eh
Sum of electronic and thermal Free Energies -3057.430582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4672 1.0613 0.3975 6.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-442.1060 -356.1750 -358.4536 -8.7193 -10.3860 -5.9949

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