GENERAL INFO

Title: /template-3/ts2/amide-du 24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237038
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: -3403.14949621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9937 2.7564 1.0296 11.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-534.5184 -366.4694 -435.1434 -47.9103 -36.0416 -11.0830

JOB |

Energies

Energy Value Units
SCF Done: -3403.14949621 Eh
Zero-point correction 0.847591 Eh
Thermal correction to Energy 0.934658 Eh
Thermal correction to Enthalpy 0.935776 Eh
Thermal correction to Gibbs Free Energy 0.709745 Eh
Sum of electronic and zero-point Energies -3402.301905 Eh
Sum of electronic and thermal Energies -3402.214838 Eh
Sum of electronic and thermal Enthalpies -3402.213720 Eh
Sum of electronic and thermal Free Energies -3402.439752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9937 2.7563 1.0295 11.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-534.5182 -366.4688 -435.1431 -47.9102 -36.0415 -11.0826

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