ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1413.94039974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5208 10.7031 6.3582 12.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3967 -177.2024 -150.3335 8.6450 4.8552 -27.0811

JOB |

Energies

Energy Value Units
SCF Done: -1413.94030725 Eh
Zero-point correction 0.324448 Eh
Thermal correction to Energy 0.347226 Eh
Thermal correction to Enthalpy 0.348171 Eh
Thermal correction to Gibbs Free Energy 0.269580 Eh
Sum of electronic and zero-point Energies -1413.615859 Eh
Sum of electronic and thermal Energies -1413.593081 Eh
Sum of electronic and thermal Enthalpies -1413.592137 Eh
Sum of electronic and thermal Free Energies -1413.670727 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0048 6.7869 3.0145 12.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8317 -151.1841 -137.0275 13.7055 10.0855 -7.3289

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