GENERAL INFO

Title: /template-3/ts2/amide-dd ts2_FFINIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237021
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: -3403.16208432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0051 -2.0247 2.8125 7.8155

Quadrupole moment

XX YY ZZ XY XZ YZ
-487.3526 -372.7946 -403.5864 16.9147 5.1789 -9.3886

JOB |

Energies

Energy Value Units
SCF Done: -3403.16208432 Eh
Zero-point correction 0.848088 Eh
Thermal correction to Energy 0.934764 Eh
Thermal correction to Enthalpy 0.935882 Eh
Thermal correction to Gibbs Free Energy 0.714162 Eh
Sum of electronic and zero-point Energies -3402.313996 Eh
Sum of electronic and thermal Energies -3402.227320 Eh
Sum of electronic and thermal Enthalpies -3402.226202 Eh
Sum of electronic and thermal Free Energies -3402.447922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0051 -2.0247 2.8125 7.8155

Quadrupole moment

XX YY ZZ XY XZ YZ
-487.3526 -372.7947 -403.5866 16.9146 5.1789 -9.3886

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