GENERAL INFO

Title: /template-3/ts4 ts4_FBONIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237013
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: -3403.14096255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1014 -9.2112 5.3479 10.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-460.0519 -449.8142 -414.8082 31.0942 23.8127 -26.1603

JOB |

Energies

Energy Value Units
SCF Done: -3403.14096255 Eh
Zero-point correction 0.845469 Eh
Thermal correction to Energy 0.932701 Eh
Thermal correction to Enthalpy 0.933818 Eh
Thermal correction to Gibbs Free Energy 0.708015 Eh
Sum of electronic and zero-point Energies -3402.295493 Eh
Sum of electronic and thermal Energies -3402.208262 Eh
Sum of electronic and thermal Enthalpies -3402.207144 Eh
Sum of electronic and thermal Free Energies -3402.432947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1014 -9.2112 5.3479 10.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-460.0517 -449.8141 -414.8081 31.0942 23.8127 -26.1603

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