ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)

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

JOB |

Energies

Energy Value Units
SCF Done: -4157.00068864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0002 0.0001 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0908 -181.9170 -131.6710 -14.7562 -1.7785 7.1089

JOB |

Energies

Energy Value Units
SCF Done: -4157.00068864 Eh
Zero-point correction 0.039399 Eh
Thermal correction to Energy 0.073032 Eh
Thermal correction to Enthalpy 0.073976 Eh
Thermal correction to Gibbs Free Energy -0.037473 Eh
Sum of electronic and zero-point Energies -4156.961290 Eh
Sum of electronic and thermal Energies -4156.927656 Eh
Sum of electronic and thermal Enthalpies -4156.926712 Eh
Sum of electronic and thermal Free Energies -4157.038162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0002 0.0001 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0908 -181.9170 -131.6710 -14.7562 -1.7785 7.1089

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