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 (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: -1793.91361836 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0053 1.6317 -0.2574 1.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.1213 -200.1119 -229.7406 -4.4976 5.0081 -7.4502

JOB |

Energies

Energy Value Units
SCF Done: -1793.91361836 Eh
Zero-point correction 0.730031 Eh
Thermal correction to Energy 0.773101 Eh
Thermal correction to Enthalpy 0.774046 Eh
Thermal correction to Gibbs Free Energy 0.654928 Eh
Sum of electronic and zero-point Energies -1793.183588 Eh
Sum of electronic and thermal Energies -1793.140517 Eh
Sum of electronic and thermal Enthalpies -1793.139573 Eh
Sum of electronic and thermal Free Energies -1793.258691 Eh

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0059 1.6322 -0.2599 1.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.1242 -200.0964 -229.7518 -4.4909 5.0051 -7.4449

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