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: -539.219932555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3928 -3.0410 -1.2238 4.0585

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3512 -73.7781 -66.9649 -2.3319 4.6432 -1.3246

JOB |

Energies

Energy Value Units
SCF Done: -539.219998605 Eh
Zero-point correction 0.222759 Eh
Thermal correction to Energy 0.232186 Eh
Thermal correction to Enthalpy 0.233130 Eh
Thermal correction to Gibbs Free Energy 0.189015 Eh
Sum of electronic and zero-point Energies -538.997240 Eh
Sum of electronic and thermal Energies -538.987812 Eh
Sum of electronic and thermal Enthalpies -538.986868 Eh
Sum of electronic and thermal Free Energies -539.030983 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2524 3.1617 1.1838 4.0585

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2238 -74.1076 -67.0523 2.9380 -4.7962 -1.0594

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