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: -504.500250673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0552 -3.6226 -1.6736 5.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0405 -79.8749 -72.3913 -9.2548 -7.0126 -2.8161

JOB |

Energies

Energy Value Units
SCF Done: -504.500251020 Eh
Zero-point correction 0.263903 Eh
Thermal correction to Energy 0.277207 Eh
Thermal correction to Enthalpy 0.278151 Eh
Thermal correction to Gibbs Free Energy 0.222250 Eh
Sum of electronic and zero-point Energies -504.236348 Eh
Sum of electronic and thermal Energies -504.223044 Eh
Sum of electronic and thermal Enthalpies -504.222100 Eh
Sum of electronic and thermal Free Energies -504.278001 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9571 -3.7139 1.6495 5.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2084 -80.3838 -72.5550 9.8281 -7.2208 3.0997

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