GENERAL INFO

Title: /template-3/ts3 ts3_FFINIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237016
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C53H41F2N7O7Pd2
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: -3403.16122621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6086 -1.9585 1.7579 9.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-486.6513 -366.3622 -423.7451 -24.6537 27.2913 16.1227

JOB |

Energies

Energy Value Units
SCF Done: -3403.16122621 Eh
Zero-point correction 0.847666 Eh
Thermal correction to Energy 0.934824 Eh
Thermal correction to Enthalpy 0.935942 Eh
Thermal correction to Gibbs Free Energy 0.707427 Eh
Sum of electronic and zero-point Energies -3402.313560 Eh
Sum of electronic and thermal Energies -3402.226402 Eh
Sum of electronic and thermal Enthalpies -3402.225284 Eh
Sum of electronic and thermal Free Energies -3402.453799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6086 -1.9586 1.7579 9.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-486.6515 -366.3623 -423.7452 -24.6537 27.2911 16.1226

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