GENERAL INFO

Title: /Geom_Opt P
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79495
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C10H12O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -463.548811930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1558 -1.2688 1.4214 2.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9787 -60.7819 -68.5052 -0.6771 1.3335 3.4086

JOB |

Energies

Energy Value Units
SCF Done: -463.548811930 Eh
Zero-point correction 0.198679 Eh
Thermal correction to Energy 0.207875 Eh
Thermal correction to Enthalpy 0.208819 Eh
Thermal correction to Gibbs Free Energy 0.162871 Eh
Sum of electronic and zero-point Energies -463.350133 Eh
Sum of electronic and thermal Energies -463.340937 Eh
Sum of electronic and thermal Enthalpies -463.339992 Eh
Sum of electronic and thermal Free Energies -463.385941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1558 -1.2688 1.4214 2.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9787 -60.7819 -68.5052 -0.6771 1.3335 3.4086

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