GENERAL INFO

Title: /Acetone Py
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C5H5N
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: -248.262686311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.0660 0.0000 3.0660

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4650 -35.7490 -37.7581 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -248.262686311 Eh
Zero-point correction 0.089424 Eh
Thermal correction to Energy 0.093669 Eh
Thermal correction to Enthalpy 0.094614 Eh
Thermal correction to Gibbs Free Energy 0.062043 Eh
Sum of electronic and zero-point Energies -248.173262 Eh
Sum of electronic and thermal Energies -248.169017 Eh
Sum of electronic and thermal Enthalpies -248.168073 Eh
Sum of electronic and thermal Free Energies -248.200643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.0660 0.0000 3.0660

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4650 -35.7490 -37.7581 0.0000 0.0000 0.0000

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