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 Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -2620.52251722 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0884 1.6431 -5.1567 5.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.8093 -313.3022 -333.8593 0.6296 -0.2492 -5.1238

JOB |

Energies

Energy Value Units
SCF Done: -2620.52251722 Eh
Zero-point correction 0.916322 Eh
Thermal correction to Energy 0.970166 Eh
Thermal correction to Enthalpy 0.971110 Eh
Thermal correction to Gibbs Free Energy 0.830770 Eh
Sum of electronic and zero-point Energies -2619.606195 Eh
Sum of electronic and thermal Energies -2619.552351 Eh
Sum of electronic and thermal Enthalpies -2619.551407 Eh
Sum of electronic and thermal Free Energies -2619.691747 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0884 1.6431 -5.1567 5.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.8093 -313.3021 -333.8592 0.6297 -0.2492 -5.1237

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