GENERAL INFO

Title: /Geom_Opt THF•ᐧᐧᐧTHF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79482
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C8H15O2
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: -464.285077238 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2340 0.6978 1.4962 1.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7401 -63.0308 -60.9969 4.7468 -1.6626 1.0043

JOB |

Energies

Energy Value Units
SCF Done: -464.285077238 Eh
Zero-point correction 0.222448 Eh
Thermal correction to Energy 0.233983 Eh
Thermal correction to Enthalpy 0.234927 Eh
Thermal correction to Gibbs Free Energy 0.181478 Eh
Sum of electronic and zero-point Energies -464.062629 Eh
Sum of electronic and thermal Energies -464.051094 Eh
Sum of electronic and thermal Enthalpies -464.050150 Eh
Sum of electronic and thermal Free Energies -464.103599 Eh

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2340 0.6978 1.4962 1.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7401 -63.0308 -60.9969 4.7468 -1.6626 1.0043

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