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: -843.667281825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8762 2.2331 2.1391 3.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7113 -99.0519 -125.0895 0.6053 4.0376 -4.9446

JOB |

Energies

Energy Value Units
SCF Done: -843.667293726 Eh
Zero-point correction 0.267433 Eh
Thermal correction to Energy 0.282538 Eh
Thermal correction to Enthalpy 0.283482 Eh
Thermal correction to Gibbs Free Energy 0.225817 Eh
Sum of electronic and zero-point Energies -843.399861 Eh
Sum of electronic and thermal Energies -843.384756 Eh
Sum of electronic and thermal Enthalpies -843.383812 Eh
Sum of electronic and thermal Free Energies -843.441477 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9108 2.1553 -2.2039 3.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9096 -98.6552 -124.9797 -0.5575 4.5297 3.7850

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