GENERAL INFO

Title: /Geom_Opt Br•ᐧᐧᐧTHF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79488
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: -2803.85151975 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7373 1.3216 0.4406 5.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7729 -51.1741 -45.8684 2.0667 -1.2034 0.2959

JOB |

Energies

Energy Value Units
SCF Done: -2803.85151975 Eh
Zero-point correction 0.115930 Eh
Thermal correction to Energy 0.122750 Eh
Thermal correction to Enthalpy 0.123694 Eh
Thermal correction to Gibbs Free Energy 0.081881 Eh
Sum of electronic and zero-point Energies -2803.735590 Eh
Sum of electronic and thermal Energies -2803.728770 Eh
Sum of electronic and thermal Enthalpies -2803.727826 Eh
Sum of electronic and thermal Free Energies -2803.769639 Eh

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7373 1.3216 0.4406 5.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7729 -51.1741 -45.8684 2.0667 -1.2034 0.2959

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