ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 2

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: -1063.44703128 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7114 -2.4504 5.3560 5.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5759 -86.8121 -110.1734 -3.2734 -2.2419 11.4815

JOB |

Energies

Energy Value Units
SCF Done: -1063.44703128 Eh
Zero-point correction 0.414661 Eh
Thermal correction to Energy 0.434343 Eh
Thermal correction to Enthalpy 0.435287 Eh
Thermal correction to Gibbs Free Energy 0.370047 Eh
Sum of electronic and zero-point Energies -1063.032370 Eh
Sum of electronic and thermal Energies -1063.012688 Eh
Sum of electronic and thermal Enthalpies -1063.011744 Eh
Sum of electronic and thermal Free Energies -1063.076984 Eh

Spin

S^2

S**2 before annihilation = 0.7574

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7114 -2.4504 5.3560 5.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5759 -86.8121 -110.1734 -3.2734 -2.2419 11.4815

Report data Creative Commons License
This HTML file Creative Commons License