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: -730.195170798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3247 -2.2881 -0.1729 2.3175

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4852 -101.7073 -105.1800 3.7093 -5.2163 -0.0297

JOB |

Energies

Energy Value Units
SCF Done: -730.195166196 Eh
Zero-point correction 0.320996 Eh
Thermal correction to Energy 0.339257 Eh
Thermal correction to Enthalpy 0.340201 Eh
Thermal correction to Gibbs Free Energy 0.272736 Eh
Sum of electronic and zero-point Energies -729.874170 Eh
Sum of electronic and thermal Energies -729.855909 Eh
Sum of electronic and thermal Enthalpies -729.854965 Eh
Sum of electronic and thermal Free Energies -729.922430 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2594 -2.2146 0.6314 2.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6536 -102.8872 -105.5450 -3.2316 -1.5738 -0.9686

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