GENERAL INFO

Title: /Butanone Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28441
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 Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -670.538240126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1356 -4.2574 0.4370 5.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4065 -84.1258 -85.2462 -3.6735 0.3793 1.4536

JOB |

Energies

Energy Value Units
SCF Done: -670.538240126 Eh
Zero-point correction 0.242659 Eh
Thermal correction to Energy 0.257406 Eh
Thermal correction to Enthalpy 0.258350 Eh
Thermal correction to Gibbs Free Energy 0.198572 Eh
Sum of electronic and zero-point Energies -670.295582 Eh
Sum of electronic and thermal Energies -670.280834 Eh
Sum of electronic and thermal Enthalpies -670.279890 Eh
Sum of electronic and thermal Free Energies -670.339669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1356 -4.2574 0.4370 5.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4065 -84.1258 -85.2462 -3.6736 0.3793 1.4536

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