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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent p-Xylene
Eps= 2.270500
Eps(inf)= 2.237418

JOB |

Energies

Energy Value Units
SCF Done: -670.484833542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5403 2.1367 3.4132 6.0688

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4325 -81.9520 -77.2661 -4.8227 2.1012 -7.1552

JOB |

Energies

Energy Value Units
SCF Done: -670.484833542 Eh
Zero-point correction 0.243623 Eh
Thermal correction to Energy 0.257470 Eh
Thermal correction to Enthalpy 0.258414 Eh
Thermal correction to Gibbs Free Energy 0.202474 Eh
Sum of electronic and zero-point Energies -670.241211 Eh
Sum of electronic and thermal Energies -670.227364 Eh
Sum of electronic and thermal Enthalpies -670.226420 Eh
Sum of electronic and thermal Free Energies -670.282360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5403 2.1368 3.4132 6.0688

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4325 -81.9520 -77.2661 -4.8228 2.1012 -7.1552

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