GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/V_prima V_prima
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23647
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C20H16BrNO2Rh
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: -1099.08007759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3555 -9.4394 -4.7011 12.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9787 -140.6381 -148.3787 -1.5927 5.4107 -5.1701

JOB |

Energies

Energy Value Units
SCF Done: -1099.08007759 Eh
Zero-point correction 0.314084 Eh
Thermal correction to Energy 0.336232 Eh
Thermal correction to Enthalpy 0.337176 Eh
Thermal correction to Gibbs Free Energy 0.261003 Eh
Sum of electronic and zero-point Energies -1098.765993 Eh
Sum of electronic and thermal Energies -1098.743846 Eh
Sum of electronic and thermal Enthalpies -1098.742902 Eh
Sum of electronic and thermal Free Energies -1098.819075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3555 -9.4394 -4.7011 12.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9787 -140.6381 -148.3787 -1.5927 5.4107 -5.1701

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