GENERAL INFO

Title: R-TS-I_24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/291959
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: -2631.69661814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0304 11.3651 10.3402 16.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-348.3060 -306.4436 -343.4439 -47.4108 2.6751 4.0108

JOB |

Energies

Energy Value Units
SCF Done: -2631.69661814 Eh
Zero-point correction 0.826077 Eh
Thermal correction to Energy 0.876778 Eh
Thermal correction to Enthalpy 0.877722 Eh
Thermal correction to Gibbs Free Energy 0.736550 Eh
Sum of electronic and zero-point Energies -2630.870541 Eh
Sum of electronic and thermal Energies -2630.819840 Eh
Sum of electronic and thermal Enthalpies -2630.818896 Eh
Sum of electronic and thermal Free Energies -2630.960068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0304 11.3651 10.3402 16.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-348.3060 -306.4436 -343.4439 -47.4108 2.6751 4.0108

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