GENERAL INFO

Title: /Butanone TS_Decomp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C10H15NO3
Calculation type: Geometry optimization TS
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 Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -670.516766782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7645 -7.3366 1.9675 12.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2504 -93.7753 -79.8873 -9.8539 0.4101 8.6999

JOB |

Energies

Energy Value Units
SCF Done: -670.516766782 Eh
Zero-point correction 0.237786 Eh
Thermal correction to Energy 0.252309 Eh
Thermal correction to Enthalpy 0.253253 Eh
Thermal correction to Gibbs Free Energy 0.195182 Eh
Sum of electronic and zero-point Energies -670.278980 Eh
Sum of electronic and thermal Energies -670.264458 Eh
Sum of electronic and thermal Enthalpies -670.263514 Eh
Sum of electronic and thermal Free Energies -670.321584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7645 -7.3366 1.9675 12.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2503 -93.7753 -79.8873 -9.8539 0.4101 8.6999

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