GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/S15 S15
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23480
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: -983.925435934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8268 1.9642 -4.0239 4.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0152 -96.3210 -113.1552 -5.9278 9.5771 7.2584

JOB |

Energies

Energy Value Units
SCF Done: -983.925435934 Eh
Zero-point correction 0.232912 Eh
Thermal correction to Energy 0.250310 Eh
Thermal correction to Enthalpy 0.251255 Eh
Thermal correction to Gibbs Free Energy 0.186179 Eh
Sum of electronic and zero-point Energies -983.692524 Eh
Sum of electronic and thermal Energies -983.675125 Eh
Sum of electronic and thermal Enthalpies -983.674181 Eh
Sum of electronic and thermal Free Energies -983.739257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8268 1.9642 -4.0239 4.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0152 -96.3210 -113.1552 -5.9278 9.5771 7.2584

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