GENERAL INFO

Title: /(E)-(3-methylbuta-1,3-dien-1-yl)benzene_Mechanism 1-phenyl-3-methyl_substrate_cis_isomer
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1080
Program: Gaussian 16 ES64L-G16RevA.03
Author: Bru, Gerard
Formula: C11H12
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 UFF
Solvent Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -426.495309302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1252 -0.4894 -0.2222 0.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3541 -59.8031 -71.5796 1.3242 0.6011 -1.1346

JOB |

Energies

Energy Value Units
SCF Done: -426.495309302 Eh
Zero-point correction 0.193894 Eh
Thermal correction to Energy 0.204335 Eh
Thermal correction to Enthalpy 0.205279 Eh
Thermal correction to Gibbs Free Energy 0.156828 Eh
Sum of electronic and zero-point Energies -426.301415 Eh
Sum of electronic and thermal Energies -426.290975 Eh
Sum of electronic and thermal Enthalpies -426.290030 Eh
Sum of electronic and thermal Free Energies -426.338482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1252 -0.4894 -0.2222 0.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3542 -59.8031 -71.5796 1.3242 0.6011 -1.1346

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