ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 5

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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1501.42963117 Eh

Spin

S^2

S**2 before annihilation = 6.0653

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6051 -5.7862 5.6563 12.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6535 -100.5904 -121.4299 -9.6657 3.4673 4.2516

JOB |

Energies

Energy Value Units
SCF Done: -1501.42963117 Eh
Zero-point correction 0.402432 Eh
Thermal correction to Energy 0.424564 Eh
Thermal correction to Enthalpy 0.425509 Eh
Thermal correction to Gibbs Free Energy 0.352686 Eh
Sum of electronic and zero-point Energies -1501.027200 Eh
Sum of electronic and thermal Energies -1501.005067 Eh
Sum of electronic and thermal Enthalpies -1501.004123 Eh
Sum of electronic and thermal Free Energies -1501.076945 Eh

Spin

S^2

S**2 before annihilation = 6.0653

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6051 -5.7862 5.6563 12.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6536 -100.5905 -121.4300 -9.6657 3.4673 4.2516

Report data Creative Commons License
This HTML file Creative Commons License