GENERAL INFO

Title: /Acetone Reactive_Complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C10H15NO3
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: 0 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 Acetone
Eps= 20.493000
Eps(inf)= 1.846337

JOB |

Energies

Energy Value Units
SCF Done: -670.405620432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6180 -5.2578 1.5163 6.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1380 -84.6588 -85.9871 -7.5121 0.0593 -0.3195

JOB |

Energies

Energy Value Units
SCF Done: -670.405620432 Eh
Zero-point correction 0.240327 Eh
Thermal correction to Energy 0.255830 Eh
Thermal correction to Enthalpy 0.256774 Eh
Thermal correction to Gibbs Free Energy 0.194547 Eh
Sum of electronic and zero-point Energies -670.165294 Eh
Sum of electronic and thermal Energies -670.149790 Eh
Sum of electronic and thermal Enthalpies -670.148846 Eh
Sum of electronic and thermal Free Energies -670.211073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6180 -5.2578 1.5163 6.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1380 -84.6588 -85.9871 -7.5121 0.0593 -0.3195

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