GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/TSII_III TSII_III
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23604
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: -1007.16505848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4876 -8.4086 2.8172 8.8814

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0654 -108.2864 -113.0947 -1.8641 4.4559 0.5651

JOB |

Energies

Energy Value Units
SCF Done: -1007.16505848 Eh
Zero-point correction 0.268320 Eh
Thermal correction to Energy 0.286751 Eh
Thermal correction to Enthalpy 0.287695 Eh
Thermal correction to Gibbs Free Energy 0.221862 Eh
Sum of electronic and zero-point Energies -1006.896739 Eh
Sum of electronic and thermal Energies -1006.878307 Eh
Sum of electronic and thermal Enthalpies -1006.877363 Eh
Sum of electronic and thermal Free Energies -1006.943197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4876 -8.4086 2.8172 8.8814

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0654 -108.2864 -113.0947 -1.8641 4.4559 0.5651

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