GENERAL INFO

Title: 04_Acetophenone
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120439
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C8H8O
Calculation type: Geometry optimization Minimum
Method(s): B3LYP AsymmetricIEFPCM - Grimme-D3
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -384.925041814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2900 3.1381 -0.0001 3.8848

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6932 -49.2128 -53.9829 7.2664 -0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -384.925041814 Eh
Zero-point correction 0.138228 Eh
Thermal correction to Energy 0.145990 Eh
Thermal correction to Enthalpy 0.146935 Eh
Thermal correction to Gibbs Free Energy 0.105481 Eh
Sum of electronic and zero-point Energies -384.786814 Eh
Sum of electronic and thermal Energies -384.779051 Eh
Sum of electronic and thermal Enthalpies -384.778107 Eh
Sum of electronic and thermal Free Energies -384.819560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2900 3.1381 -0.0001 3.8848

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6932 -49.2128 -53.9829 7.2664 -0.0002 0.0002

Report data Creative Commons License
This HTML file Creative Commons License