ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

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: -371.531549901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8626 -0.5655 -0.2247 7.8861

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0062 -49.7833 -55.6972 -1.4555 -1.2321 -0.2449

JOB |

Energies

Energy Value Units
SCF Done: -371.531549901 Eh
Zero-point correction 0.124823 Eh
Thermal correction to Energy 0.133141 Eh
Thermal correction to Enthalpy 0.134086 Eh
Thermal correction to Gibbs Free Energy 0.090083 Eh
Sum of electronic and zero-point Energies -371.406727 Eh
Sum of electronic and thermal Energies -371.398408 Eh
Sum of electronic and thermal Enthalpies -371.397464 Eh
Sum of electronic and thermal Free Energies -371.441467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8626 -0.5655 -0.2247 7.8861

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0061 -49.7833 -55.6972 -1.4555 -1.2321 -0.2449

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