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

JOB |

Energies

Energy Value Units
SCF Done: -5958.22985019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9917 -9.7074 -2.9084 11.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-739.7782 -652.4478 -711.8987 24.7332 23.2267 36.7583

JOB |

Energies

Energy Value Units
SCF Done: -5958.22984946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2630 -9.7968 -2.8931 11.9822

Quadrupole moment

XX YY ZZ XY XZ YZ
-739.9749 -651.5142 -712.1564 24.8252 23.3366 36.5350

JOB |

Energies

Energy Value Units
SCF Done: -5958.22984946 Eh
Zero-point correction 0.764644 Eh
Thermal correction to Energy 0.818769 Eh
Thermal correction to Enthalpy 0.819713 Eh
Thermal correction to Gibbs Free Energy 0.685023 Eh
Sum of electronic and zero-point Energies -5957.465205 Eh
Sum of electronic and thermal Energies -5957.411080 Eh
Sum of electronic and thermal Enthalpies -5957.410136 Eh
Sum of electronic and thermal Free Energies -5957.544827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2630 -9.7969 -2.8931 11.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-739.9737 -651.5137 -712.1559 24.8251 23.3365 36.5349

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