GENERAL INFO

Title: /template-3/ts2/amide-du 51_ts2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237040
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: -3403.14685564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5232 -4.1072 1.1759 10.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-503.3952 -369.6038 -440.2511 -64.0599 33.7077 17.6672

JOB |

Energies

Energy Value Units
SCF Done: -3403.14685564 Eh
Zero-point correction 0.848743 Eh
Thermal correction to Energy 0.935360 Eh
Thermal correction to Enthalpy 0.936478 Eh
Thermal correction to Gibbs Free Energy 0.712219 Eh
Sum of electronic and zero-point Energies -3402.298113 Eh
Sum of electronic and thermal Energies -3402.211496 Eh
Sum of electronic and thermal Enthalpies -3402.210378 Eh
Sum of electronic and thermal Free Energies -3402.434637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5232 -4.1072 1.1759 10.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-503.3948 -369.6033 -440.2508 -64.0597 33.7077 17.6672

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