GENERAL INFO

Title: /template-3/ts2/amide-dd ts2_FBONIA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237022
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: -3403.15955392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5914 -7.1187 1.2779 7.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-480.9399 -443.7389 -403.9381 33.2356 6.9806 -24.5445

JOB |

Energies

Energy Value Units
SCF Done: -3403.15955392 Eh
Zero-point correction 0.847738 Eh
Thermal correction to Energy 0.934574 Eh
Thermal correction to Enthalpy 0.935691 Eh
Thermal correction to Gibbs Free Energy 0.714402 Eh
Sum of electronic and zero-point Energies -3402.311816 Eh
Sum of electronic and thermal Energies -3402.224980 Eh
Sum of electronic and thermal Enthalpies -3402.223862 Eh
Sum of electronic and thermal Free Energies -3402.445152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5914 -7.1187 1.2779 7.2566

Quadrupole moment

XX YY ZZ XY XZ YZ
-480.9396 -443.7388 -403.9381 33.2356 6.9805 -24.5444

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