ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent C60
Eps= 4.080000
Eps(inf)= 3.830000

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Energies

Energy Value Units
SCF Done: -5265.38641768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2326 -10.2586 4.3284 11.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-733.6193 -630.5606 -684.8928 -4.7383 3.7242 -31.2539

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Energies

Energy Value Units
SCF Done: -5265.38629016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1424 -10.5552 4.3500 11.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-734.0137 -629.2096 -684.8697 -4.3783 3.3931 -31.6311

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Energies

Energy Value Units
SCF Done: -5265.38629016 Eh
Zero-point correction 0.758164 Eh
Thermal correction to Energy 0.805972 Eh
Thermal correction to Enthalpy 0.806917 Eh
Thermal correction to Gibbs Free Energy 0.690380 Eh
Sum of electronic and zero-point Energies -5264.628126 Eh
Sum of electronic and thermal Energies -5264.580318 Eh
Sum of electronic and thermal Enthalpies -5264.579374 Eh
Sum of electronic and thermal Free Energies -5264.695910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1425 -10.5552 4.3501 11.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-734.0139 -629.2097 -684.8698 -4.3787 3.3931 -31.6307

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