GENERAL INFO

Title: /Geom_Opt THF•ᐧᐧᐧHBr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79487
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: C4H8BrO
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: -2803.83003302 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0444 -0.8450 -0.0044 5.1147

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9989 -46.7294 -50.1876 -0.7782 -0.0567 -0.2966

JOB |

Energies

Energy Value Units
SCF Done: -2803.83003302 Eh
Zero-point correction 0.111961 Eh
Thermal correction to Energy 0.119356 Eh
Thermal correction to Enthalpy 0.120300 Eh
Thermal correction to Gibbs Free Energy 0.076805 Eh
Sum of electronic and zero-point Energies -2803.718072 Eh
Sum of electronic and thermal Energies -2803.710677 Eh
Sum of electronic and thermal Enthalpies -2803.709733 Eh
Sum of electronic and thermal Free Energies -2803.753228 Eh

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0444 -0.8450 -0.0044 5.1147

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9989 -46.7294 -50.1876 -0.7782 -0.0567 -0.2966

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