GENERAL INFO

Title: R-TS-II_60
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/291957
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: -2631.70740996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3294 -4.8277 -2.3107 9.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-395.2328 -301.6447 -329.4695 -41.4293 -27.7186 23.5992

JOB |

Energies

Energy Value Units
SCF Done: -2631.70740996 Eh
Zero-point correction 0.824184 Eh
Thermal correction to Energy 0.874171 Eh
Thermal correction to Enthalpy 0.875115 Eh
Thermal correction to Gibbs Free Energy 0.734262 Eh
Sum of electronic and zero-point Energies -2630.883226 Eh
Sum of electronic and thermal Energies -2630.833239 Eh
Sum of electronic and thermal Enthalpies -2630.832295 Eh
Sum of electronic and thermal Free Energies -2630.973148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3294 -4.8277 -2.3107 9.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-395.2328 -301.6447 -329.4695 -41.4293 -27.7186 23.5992

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