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: -1536.52130885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0897 0.6269 6.4428 7.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9794 -120.9466 -134.0501 -2.3826 -8.4340 9.6873

JOB |

Energies

Energy Value Units
SCF Done: -1536.52126423 Eh
Zero-point correction 0.226857 Eh
Thermal correction to Energy 0.246000 Eh
Thermal correction to Enthalpy 0.246944 Eh
Thermal correction to Gibbs Free Energy 0.176003 Eh
Sum of electronic and zero-point Energies -1536.294407 Eh
Sum of electronic and thermal Energies -1536.275265 Eh
Sum of electronic and thermal Enthalpies -1536.274320 Eh
Sum of electronic and thermal Free Energies -1536.345261 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5281 5.5110 -2.9397 7.1736

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1347 -114.7260 -131.0222 9.5871 -7.0383 7.1331

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