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: -840.740249377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1830 -1.5263 0.7505 1.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6588 -103.7646 -125.7992 0.6681 -0.3804 2.8548

JOB |

Energies

Energy Value Units
SCF Done: -840.740235075 Eh
Zero-point correction 0.354436 Eh
Thermal correction to Energy 0.373991 Eh
Thermal correction to Enthalpy 0.374936 Eh
Thermal correction to Gibbs Free Energy 0.303236 Eh
Sum of electronic and zero-point Energies -840.385799 Eh
Sum of electronic and thermal Energies -840.366244 Eh
Sum of electronic and thermal Enthalpies -840.365300 Eh
Sum of electronic and thermal Free Energies -840.436999 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3067 -1.4093 0.9202 1.7108

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6027 -103.5865 -126.3230 1.1092 -0.3740 0.4900

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