GENERAL INFO

Title: /Geom_Opt Ph•ᐧᐧᐧTHF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79480
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C10H13O
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

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: -464.055992667 Eh

Spin

S^2

S**2 before annihilation = 0.7571

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1756 1.3345 0.9275 1.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2817 -63.2885 -66.9545 -3.1133 0.1749 -1.5062

JOB |

Energies

Energy Value Units
SCF Done: -464.055992667 Eh
Zero-point correction 0.206262 Eh
Thermal correction to Energy 0.217499 Eh
Thermal correction to Enthalpy 0.218443 Eh
Thermal correction to Gibbs Free Energy 0.163731 Eh
Sum of electronic and zero-point Energies -463.849730 Eh
Sum of electronic and thermal Energies -463.838494 Eh
Sum of electronic and thermal Enthalpies -463.837549 Eh
Sum of electronic and thermal Free Energies -463.892261 Eh

Spin

S^2

S**2 before annihilation = 0.7571

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1756 1.3346 0.9275 1.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2816 -63.2885 -66.9545 -3.1133 0.1749 -1.5062

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