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: -803.516459328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1258 0.9278 2.3181 4.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8630 -49.3518 -51.6811 -0.3550 -2.6457 0.2522

JOB |

Energies

Energy Value Units
SCF Done: -803.516455886 Eh
Zero-point correction 0.090966 Eh
Thermal correction to Energy 0.098404 Eh
Thermal correction to Enthalpy 0.099348 Eh
Thermal correction to Gibbs Free Energy 0.057720 Eh
Sum of electronic and zero-point Energies -803.425490 Eh
Sum of electronic and thermal Energies -803.418052 Eh
Sum of electronic and thermal Enthalpies -803.417107 Eh
Sum of electronic and thermal Free Energies -803.458736 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9654 -1.0644 2.5296 4.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9017 -49.2593 -51.1566 0.2337 0.4680 -0.3582

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