GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/TSCH_4 TSCH_4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23650
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C14H15NO4Rh
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: 1 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: -1007.14179954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0775 -3.7535 4.9796 6.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4991 -103.0334 -115.9718 9.4016 13.1860 -1.4395

JOB |

Energies

Energy Value Units
SCF Done: -1007.14179954 Eh
Zero-point correction 0.267593 Eh
Thermal correction to Energy 0.286264 Eh
Thermal correction to Enthalpy 0.287209 Eh
Thermal correction to Gibbs Free Energy 0.220276 Eh
Sum of electronic and zero-point Energies -1006.874206 Eh
Sum of electronic and thermal Energies -1006.855535 Eh
Sum of electronic and thermal Enthalpies -1006.854591 Eh
Sum of electronic and thermal Free Energies -1006.921524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0775 -3.7535 4.9796 6.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4991 -103.0334 -115.9718 9.4016 13.1860 -1.4395

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