ATOM INFO

Atomic coordinates [Å]

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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1244.21090875 Eh
Zero-point correction 0.470571 Eh
Thermal correction to Energy 0.499686 Eh
Thermal correction to Enthalpy 0.500631 Eh
Thermal correction to Gibbs Free Energy 0.410925 Eh
Sum of electronic and zero-point Energies -1243.740337 Eh
Sum of electronic and thermal Energies -1243.711222 Eh
Sum of electronic and thermal Enthalpies -1243.710278 Eh
Sum of electronic and thermal Free Energies -1243.799984 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3574 -7.3539 -0.6635 9.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7281 -142.5831 -143.4354 -6.1393 -3.9354 -5.8294

Report data Creative Commons License
This HTML file Creative Commons License