GENERAL INFO

Title: /Geom_Opt THF•ᐧᐧᐧHCl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79490
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C4H8ClO
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: -692.621138450 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5977 -0.8297 0.3664 5.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9967 -40.7243 -44.4908 -0.3242 -0.9019 -0.1033

JOB |

Energies

Energy Value Units
SCF Done: -692.621138450 Eh
Zero-point correction 0.112738 Eh
Thermal correction to Energy 0.119963 Eh
Thermal correction to Enthalpy 0.120908 Eh
Thermal correction to Gibbs Free Energy 0.079109 Eh
Sum of electronic and zero-point Energies -692.508401 Eh
Sum of electronic and thermal Energies -692.501175 Eh
Sum of electronic and thermal Enthalpies -692.500231 Eh
Sum of electronic and thermal Free Energies -692.542029 Eh

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5977 -0.8297 0.3664 5.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9967 -40.7243 -44.4908 -0.3242 -0.9019 -0.1033

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