GENERAL INFO

Title: S-TS-I_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/291952
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: -2631.69562032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5835 8.9548 8.3602 13.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-360.0376 -300.8536 -340.7164 -48.5074 -4.2318 2.0289

JOB |

Energies

Energy Value Units
SCF Done: -2631.69562032 Eh
Zero-point correction 0.826415 Eh
Thermal correction to Energy 0.876956 Eh
Thermal correction to Enthalpy 0.877900 Eh
Thermal correction to Gibbs Free Energy 0.738012 Eh
Sum of electronic and zero-point Energies -2630.869205 Eh
Sum of electronic and thermal Energies -2630.818664 Eh
Sum of electronic and thermal Enthalpies -2630.817720 Eh
Sum of electronic and thermal Free Energies -2630.957608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5835 8.9548 8.3602 13.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-360.0376 -300.8536 -340.7164 -48.5074 -4.2318 2.0289

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