GENERAL INFO

Title: S-TS-III_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/291951
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: -2631.69347664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4536 4.9729 -5.5647 9.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-396.6881 -299.4772 -327.9785 7.1815 6.5437 -13.0756

JOB |

Energies

Energy Value Units
SCF Done: -2631.69347664 Eh
Zero-point correction 0.823865 Eh
Thermal correction to Energy 0.874231 Eh
Thermal correction to Enthalpy 0.875175 Eh
Thermal correction to Gibbs Free Energy 0.733058 Eh
Sum of electronic and zero-point Energies -2630.869612 Eh
Sum of electronic and thermal Energies -2630.819245 Eh
Sum of electronic and thermal Enthalpies -2630.818301 Eh
Sum of electronic and thermal Free Energies -2630.960419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4536 4.9729 -5.5647 9.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-396.6881 -299.4772 -327.9785 7.1815 6.5437 -13.0756

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