ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -3967.33373831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1942 3.7526 0.0406 6.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2096 -178.9715 -171.0353 13.6323 -0.1255 0.3287

JOB |

Energies

Energy Value Units
SCF Done: -3967.33373831 Eh
Zero-point correction 0.365055 Eh
Thermal correction to Energy 0.390406 Eh
Thermal correction to Enthalpy 0.391350 Eh
Thermal correction to Gibbs Free Energy 0.301338 Eh
Sum of electronic and zero-point Energies -3966.968683 Eh
Sum of electronic and thermal Energies -3966.943333 Eh
Sum of electronic and thermal Enthalpies -3966.942389 Eh
Sum of electronic and thermal Free Energies -3967.032400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1942 3.7526 0.0406 6.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2096 -178.9714 -171.0353 13.6323 -0.1255 0.3287

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