GENERAL INFO

Title: /template-3/ts4 ts4_FFINIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237014
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: -3403.14206287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5364 -3.8644 0.4194 8.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-459.9974 -371.1147 -419.3354 -31.4711 15.7587 13.9728

JOB |

Energies

Energy Value Units
SCF Done: -3403.14206287 Eh
Zero-point correction 0.845164 Eh
Thermal correction to Energy 0.932603 Eh
Thermal correction to Enthalpy 0.933721 Eh
Thermal correction to Gibbs Free Energy 0.705723 Eh
Sum of electronic and zero-point Energies -3402.296899 Eh
Sum of electronic and thermal Energies -3402.209459 Eh
Sum of electronic and thermal Enthalpies -3402.208342 Eh
Sum of electronic and thermal Free Energies -3402.436340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5365 -3.8644 0.4194 8.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-459.9973 -371.1146 -419.3354 -31.4712 15.7587 13.9728

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