ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 4

Full point group

Full point group C1 NOp 1

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: -1041.15389242 Eh
Zero-point correction 0.394494 Eh
Thermal correction to Energy 0.413697 Eh
Thermal correction to Enthalpy 0.414641 Eh
Thermal correction to Gibbs Free Energy 0.348722 Eh
Sum of electronic and zero-point Energies -1040.759399 Eh
Sum of electronic and thermal Energies -1040.740195 Eh
Sum of electronic and thermal Enthalpies -1040.739251 Eh
Sum of electronic and thermal Free Energies -1040.805171 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 3.8186

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6515 2.6153 5.7679 7.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2316 -95.5547 -105.7737 -1.6183 2.5222 6.4774

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