GENERAL INFO

Title: /(E)-buta-1,3-diene-1,3-diyldibenzene_Mechanism 1,3-diphenyl_Z-path_I1
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1064
Program: Gaussian 16 ES64L-G16RevA.03
Author: Bru, Gerard
Formula: C22H26BO2
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: -1 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: -1029.81868831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6447 -6.1229 2.8044 10.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6326 -170.6151 -156.8968 -13.4678 2.9533 3.1468

JOB |

Energies

Energy Value Units
SCF Done: -1029.81868831 Eh
Zero-point correction 0.427457 Eh
Thermal correction to Energy 0.450835 Eh
Thermal correction to Enthalpy 0.451779 Eh
Thermal correction to Gibbs Free Energy 0.373803 Eh
Sum of electronic and zero-point Energies -1029.391232 Eh
Sum of electronic and thermal Energies -1029.367853 Eh
Sum of electronic and thermal Enthalpies -1029.366909 Eh
Sum of electronic and thermal Free Energies -1029.444885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6447 -6.1229 2.8044 10.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6326 -170.6153 -156.8968 -13.4678 2.9533 3.1467

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