GENERAL INFO

Title: radical_Br_interm_4-phenyl-1-butene
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97553
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C10H12Br
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 DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -2961.90060326 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9077 3.7236 1.1433 4.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3461 -72.4159 -79.1177 -7.1222 -2.4773 -2.6954

JOB |

Energies

Energy Value Units
SCF Done: -2961.90060326 Eh
Zero-point correction 0.190401 Eh
Thermal correction to Energy 0.202011 Eh
Thermal correction to Enthalpy 0.202955 Eh
Thermal correction to Gibbs Free Energy 0.148333 Eh
Sum of electronic and zero-point Energies -2961.710202 Eh
Sum of electronic and thermal Energies -2961.698592 Eh
Sum of electronic and thermal Enthalpies -2961.697648 Eh
Sum of electronic and thermal Free Energies -2961.752271 Eh

Spin

S^2

S**2 before annihilation = 0.7575

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9077 3.7236 1.1433 4.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3461 -72.4159 -79.1177 -7.1222 -2.4773 -2.6954

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