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: -1056.46627065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0283 2.0308 -2.0472 2.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5057 -98.3310 -93.7996 1.3678 2.3087 1.2826

JOB |

Energies

Energy Value Units
SCF Done: -1056.46622700 Eh
Zero-point correction 0.267180 Eh
Thermal correction to Energy 0.288889 Eh
Thermal correction to Enthalpy 0.289834 Eh
Thermal correction to Gibbs Free Energy 0.213990 Eh
Sum of electronic and zero-point Energies -1056.199047 Eh
Sum of electronic and thermal Energies -1056.177338 Eh
Sum of electronic and thermal Enthalpies -1056.176393 Eh
Sum of electronic and thermal Free Energies -1056.252237 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4866 -1.9113 -2.1044 2.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3925 -98.9207 -93.6355 -2.2571 0.7764 -1.7065

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