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: -583.298039254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8768 -2.8812 -0.0155 4.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2369 -61.7934 -82.5889 3.0002 -0.5177 0.1451

JOB |

Energies

Energy Value Units
SCF Done: -583.298038498 Eh
Zero-point correction 0.170566 Eh
Thermal correction to Energy 0.181990 Eh
Thermal correction to Enthalpy 0.182934 Eh
Thermal correction to Gibbs Free Energy 0.134321 Eh
Sum of electronic and zero-point Energies -583.127472 Eh
Sum of electronic and thermal Energies -583.116049 Eh
Sum of electronic and thermal Enthalpies -583.115105 Eh
Sum of electronic and thermal Free Energies -583.163717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8703 2.8875 0.0404 4.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4879 -61.9892 -82.5988 -2.7951 0.0224 0.0355

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