GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/TSCH_Inter TSCH_Inter
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23461
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C16H18NO6Rh
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -1235.72092182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6378 -13.1643 -1.5049 16.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8510 -150.2278 -148.3971 2.1473 13.7368 -9.8731

JOB |

Energies

Energy Value Units
SCF Done: -1235.72092182 Eh
Zero-point correction 0.320325 Eh
Thermal correction to Energy 0.344341 Eh
Thermal correction to Enthalpy 0.345285 Eh
Thermal correction to Gibbs Free Energy 0.266456 Eh
Sum of electronic and zero-point Energies -1235.400597 Eh
Sum of electronic and thermal Energies -1235.376581 Eh
Sum of electronic and thermal Enthalpies -1235.375637 Eh
Sum of electronic and thermal Free Energies -1235.454466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6378 -13.1643 -1.5049 16.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8510 -150.2278 -148.3971 2.1473 13.7368 -9.8731

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