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: -1258.91841772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0281 1.5283 -2.0975 8.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0882 -116.9213 -127.2295 7.6545 13.2481 -1.7232

JOB |

Energies

Energy Value Units
SCF Done: -1258.91841268 Eh
Zero-point correction 0.288285 Eh
Thermal correction to Energy 0.308364 Eh
Thermal correction to Enthalpy 0.309308 Eh
Thermal correction to Gibbs Free Energy 0.236833 Eh
Sum of electronic and zero-point Energies -1258.630128 Eh
Sum of electronic and thermal Energies -1258.610048 Eh
Sum of electronic and thermal Enthalpies -1258.609104 Eh
Sum of electronic and thermal Free Energies -1258.681579 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0948 2.1268 1.0661 8.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9472 -117.3820 -125.5650 -2.7940 12.7457 -2.1507

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