ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

Full point group

Full point group D*H NOp 8

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -150.189324272 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 2.0042

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.0910 -10.0910 -10.8439 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -150.189324272 Eh
Zero-point correction 0.003557 Eh
Thermal correction to Energy 0.005921 Eh
Thermal correction to Enthalpy 0.006865 Eh
Thermal correction to Gibbs Free Energy -0.016443 Eh
Sum of electronic and zero-point Energies -150.185767 Eh
Sum of electronic and thermal Energies -150.183403 Eh
Sum of electronic and thermal Enthalpies -150.182459 Eh
Sum of electronic and thermal Free Energies -150.205767 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 2.0042

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.2086 -10.2086 -10.6933 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License