GENERAL INFO

Title: /Geom_Opt THF•
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79483
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C4H7O
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: -231.808817935 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4315 1.9799 0.6608 2.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5945 -31.1047 -30.7290 2.2872 -0.1257 -0.6740

JOB |

Energies

Energy Value Units
SCF Done: -231.808817935 Eh
Zero-point correction 0.103724 Eh
Thermal correction to Energy 0.108500 Eh
Thermal correction to Enthalpy 0.109444 Eh
Thermal correction to Gibbs Free Energy 0.075615 Eh
Sum of electronic and zero-point Energies -231.705094 Eh
Sum of electronic and thermal Energies -231.700318 Eh
Sum of electronic and thermal Enthalpies -231.699374 Eh
Sum of electronic and thermal Free Energies -231.733203 Eh

Spin

S^2

S**2 before annihilation = 0.7532

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4315 1.9799 0.6608 2.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5945 -31.1047 -30.7290 2.2872 -0.1257 -0.6740

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