GENERAL INFO

Title: 4-phenyl-1-butene
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97556
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 DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -388.043552454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0263 -0.2364 0.0657 0.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2098 -55.5884 -64.6107 0.4565 -2.6603 -0.4773

JOB |

Energies

Energy Value Units
SCF Done: -388.043552454 Eh
Zero-point correction 0.189640 Eh
Thermal correction to Energy 0.199113 Eh
Thermal correction to Enthalpy 0.200058 Eh
Thermal correction to Gibbs Free Energy 0.153632 Eh
Sum of electronic and zero-point Energies -387.853913 Eh
Sum of electronic and thermal Energies -387.844439 Eh
Sum of electronic and thermal Enthalpies -387.843495 Eh
Sum of electronic and thermal Free Energies -387.889921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0263 -0.2364 0.0657 0.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2098 -55.5884 -64.6107 0.4565 -2.6603 -0.4773

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