GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/S8 S8
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23573
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C12H11NO2Rh
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: -778.148951604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8149 4.2149 -0.1082 6.4000

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3377 -93.4795 -95.5507 6.2275 2.4532 -0.7508

JOB |

Energies

Energy Value Units
SCF Done: -778.148951604 Eh
Zero-point correction 0.208668 Eh
Thermal correction to Energy 0.222177 Eh
Thermal correction to Enthalpy 0.223121 Eh
Thermal correction to Gibbs Free Energy 0.168094 Eh
Sum of electronic and zero-point Energies -777.940283 Eh
Sum of electronic and thermal Energies -777.926775 Eh
Sum of electronic and thermal Enthalpies -777.925831 Eh
Sum of electronic and thermal Free Energies -777.980858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8149 4.2149 -0.1083 6.4000

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3377 -93.4795 -95.5507 6.2275 2.4532 -0.7508

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