GENERAL INFO

Title: R-TS-III_56
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/291955
Program: Gaussian 16 ES64L-G16RevC.01
Author: Alegre Requena, Juan Vicente
Formula: C42H44N6O9
Calculation type: Geometry optimization TS
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2631.69433446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1380 -5.2731 -8.2483 14.0932

Quadrupole moment

XX YY ZZ XY XZ YZ
-332.5787 -320.3464 -344.2834 25.5878 -1.1736 29.8938

JOB |

Energies

Energy Value Units
SCF Done: -2631.69433446 Eh
Zero-point correction 0.824873 Eh
Thermal correction to Energy 0.874648 Eh
Thermal correction to Enthalpy 0.875593 Eh
Thermal correction to Gibbs Free Energy 0.737832 Eh
Sum of electronic and zero-point Energies -2630.869461 Eh
Sum of electronic and thermal Energies -2630.819686 Eh
Sum of electronic and thermal Enthalpies -2630.818742 Eh
Sum of electronic and thermal Free Energies -2630.956502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1380 -5.2731 -8.2483 14.0932

Quadrupole moment

XX YY ZZ XY XZ YZ
-332.5787 -320.3464 -344.2834 25.5878 -1.1736 29.8938

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