GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/TSS12_S13 TSS12-S13
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23639
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C12H12N2O4Rh
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: -983.875003644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0756 -7.9704 -3.1486 9.4895

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0013 -98.5045 -106.6000 -1.0353 1.0295 -1.0964

JOB |

Energies

Energy Value Units
SCF Done: -983.875003644 Eh
Zero-point correction 0.227992 Eh
Thermal correction to Energy 0.244949 Eh
Thermal correction to Enthalpy 0.245894 Eh
Thermal correction to Gibbs Free Energy 0.182917 Eh
Sum of electronic and zero-point Energies -983.647012 Eh
Sum of electronic and thermal Energies -983.630054 Eh
Sum of electronic and thermal Enthalpies -983.629110 Eh
Sum of electronic and thermal Free Energies -983.692086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0756 -7.9704 -3.1486 9.4895

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0013 -98.5044 -106.6000 -1.0353 1.0295 -1.0964

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