GENERAL INFO

Title: Ketone_Product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319785
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C18H16O
Calculation type: Geometry optimization Minimum
Method(s): RM06L
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
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -770.175099309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5958 3.1037 1.5985 3.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6946 -110.0486 -114.7217 -1.4310 0.4558 -2.9226

JOB |

Energies

Energy Value Units
SCF Done: -770.175099309 Eh
Zero-point correction 0.291635 Eh
Thermal correction to Energy 0.305837 Eh
Thermal correction to Enthalpy 0.306781 Eh
Thermal correction to Gibbs Free Energy 0.250314 Eh
Sum of electronic and zero-point Energies -769.883464 Eh
Sum of electronic and thermal Energies -769.869262 Eh
Sum of electronic and thermal Enthalpies -769.868318 Eh
Sum of electronic and thermal Free Energies -769.924785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5958 3.1037 1.5985 3.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6945 -110.0486 -114.7217 -1.4310 0.4558 -2.9226

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