GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/S13 S13
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23500
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C12H12N2O4Rh
Calculation type: Geometry optimization Minimum
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: -983.918836177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1079 2.3970 -4.5947 8.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2256 -91.8677 -110.6455 -5.5406 -1.4039 4.0317

JOB |

Energies

Energy Value Units
SCF Done: -983.918836177 Eh
Zero-point correction 0.233486 Eh
Thermal correction to Energy 0.251003 Eh
Thermal correction to Enthalpy 0.251947 Eh
Thermal correction to Gibbs Free Energy 0.187197 Eh
Sum of electronic and zero-point Energies -983.685350 Eh
Sum of electronic and thermal Energies -983.667834 Eh
Sum of electronic and thermal Enthalpies -983.666889 Eh
Sum of electronic and thermal Free Energies -983.731639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1079 2.3970 -4.5947 8.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2256 -91.8677 -110.6455 -5.5406 -1.4040 4.0317

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