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: -484.602979912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1281 -0.3922 -0.6428 0.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7487 -73.9833 -75.2192 -0.6579 0.2385 0.4016

JOB |

Energies

Energy Value Units
SCF Done: -484.603070774 Eh
Zero-point correction 0.279063 Eh
Thermal correction to Energy 0.290416 Eh
Thermal correction to Enthalpy 0.291361 Eh
Thermal correction to Gibbs Free Energy 0.242181 Eh
Sum of electronic and zero-point Energies -484.324008 Eh
Sum of electronic and thermal Energies -484.312654 Eh
Sum of electronic and thermal Enthalpies -484.311710 Eh
Sum of electronic and thermal Free Energies -484.360889 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1316 -0.4753 0.5840 0.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7560 -73.8946 -75.3082 0.6178 0.3347 -0.2175

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