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: -1793.96869443 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2917 3.3104 1.3336 3.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4561 -195.5196 -234.5493 -0.3737 -0.4726 0.3827

JOB |

Energies

Energy Value Units
SCF Done: -1793.96869443 Eh
Zero-point correction 0.731937 Eh
Thermal correction to Energy 0.775363 Eh
Thermal correction to Enthalpy 0.776307 Eh
Thermal correction to Gibbs Free Energy 0.655574 Eh
Sum of electronic and zero-point Energies -1793.236758 Eh
Sum of electronic and thermal Energies -1793.193332 Eh
Sum of electronic and thermal Enthalpies -1793.192388 Eh
Sum of electronic and thermal Free Energies -1793.313120 Eh

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1498 1.3354 2.6365 2.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3573 -211.2478 -226.2916 2.5977 -1.8568 5.9239

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