GENERAL INFO

Title: 4-phenyl-1-butene
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97531
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C10H12
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -388.042815233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0374 -0.2587 0.0750 0.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2080 -55.3903 -64.6439 0.4870 -2.7292 -0.4855

JOB |

Energies

Energy Value Units
SCF Done: -388.042815233 Eh
Zero-point correction 0.189593 Eh
Thermal correction to Energy 0.199060 Eh
Thermal correction to Enthalpy 0.200005 Eh
Thermal correction to Gibbs Free Energy 0.153627 Eh
Sum of electronic and zero-point Energies -387.853222 Eh
Sum of electronic and thermal Energies -387.843755 Eh
Sum of electronic and thermal Enthalpies -387.842811 Eh
Sum of electronic and thermal Free Energies -387.889189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0374 -0.2587 0.0750 0.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2080 -55.3903 -64.6439 0.4870 -2.7292 -0.4855

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