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: -1804.24310299 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3537 1.6800 -0.2459 2.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0621 -233.7378 -215.3463 8.9059 0.6954 1.4203

JOB |

Energies

Energy Value Units
SCF Done: -1804.24310299 Eh
Zero-point correction 0.730809 Eh
Thermal correction to Energy 0.774417 Eh
Thermal correction to Enthalpy 0.775361 Eh
Thermal correction to Gibbs Free Energy 0.653562 Eh
Sum of electronic and zero-point Energies -1803.512294 Eh
Sum of electronic and thermal Energies -1803.468686 Eh
Sum of electronic and thermal Enthalpies -1803.467742 Eh
Sum of electronic and thermal Free Energies -1803.589541 Eh

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3814 1.5523 -0.5719 2.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0641 -231.8141 -216.3325 8.9946 -1.2651 5.1155

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