GENERAL INFO

Title: /Geom_Opt THF•ᐧᐧᐧHI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79484
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C4H8IO
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: -243.838403559 Eh

Spin

S^2

S**2 before annihilation = 0.7534

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2934 -0.5308 0.9390 13.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8738 -47.7697 -53.1982 -0.6670 -0.0009 -0.2592

JOB |

Energies

Energy Value Units
SCF Done: -243.838403559 Eh
Zero-point correction 0.114069 Eh
Thermal correction to Energy 0.121229 Eh
Thermal correction to Enthalpy 0.122173 Eh
Thermal correction to Gibbs Free Energy 0.078944 Eh
Sum of electronic and zero-point Energies -243.724334 Eh
Sum of electronic and thermal Energies -243.717174 Eh
Sum of electronic and thermal Enthalpies -243.716230 Eh
Sum of electronic and thermal Free Energies -243.759460 Eh

Spin

S^2

S**2 before annihilation = 0.7534

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2934 -0.5308 0.9390 13.3371

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8738 -47.7697 -53.1982 -0.6670 -0.0009 -0.2592

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