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: -1525.82018213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3212 3.3708 3.6355 13.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.7967 -194.0927 -200.5008 8.5108 8.5323 8.2939

JOB |

Energies

Energy Value Units
SCF Done: -1525.82021451 Eh
Zero-point correction 0.391652 Eh
Thermal correction to Energy 0.424221 Eh
Thermal correction to Enthalpy 0.425165 Eh
Thermal correction to Gibbs Free Energy 0.323431 Eh
Sum of electronic and zero-point Energies -1525.428562 Eh
Sum of electronic and thermal Energies -1525.395993 Eh
Sum of electronic and thermal Enthalpies -1525.395049 Eh
Sum of electronic and thermal Free Energies -1525.496783 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8192 -6.0502 -0.3166 13.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.5657 -194.3557 -204.8321 -6.0357 3.2774 -5.5312

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