GENERAL INFO

Title: /Geom_Opt I•ᐧᐧᐧTHF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79485
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: -243.876161655 Eh

Spin

S^2

S**2 before annihilation = 0.7525

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5300 1.4799 0.3317 5.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0964 -54.7433 -49.2131 2.8674 -0.4632 0.0379

JOB |

Energies

Energy Value Units
SCF Done: -243.876161655 Eh
Zero-point correction 0.116340 Eh
Thermal correction to Energy 0.123324 Eh
Thermal correction to Enthalpy 0.124268 Eh
Thermal correction to Gibbs Free Energy 0.081121 Eh
Sum of electronic and zero-point Energies -243.759821 Eh
Sum of electronic and thermal Energies -243.752838 Eh
Sum of electronic and thermal Enthalpies -243.751894 Eh
Sum of electronic and thermal Free Energies -243.795041 Eh

Spin

S^2

S**2 before annihilation = 0.7525

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5300 1.4799 0.3317 5.7342

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0964 -54.7433 -49.2131 2.8674 -0.4632 0.0379

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