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: -1137.52138324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1157 1.6858 2.5796 4.3822

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5736 -119.7333 -117.6071 -5.5182 -15.1054 11.0490

JOB |

Energies

Energy Value Units
SCF Done: -1137.52136615 Eh
Zero-point correction 0.259909 Eh
Thermal correction to Energy 0.280053 Eh
Thermal correction to Enthalpy 0.280997 Eh
Thermal correction to Gibbs Free Energy 0.208571 Eh
Sum of electronic and zero-point Energies -1137.261457 Eh
Sum of electronic and thermal Energies -1137.241313 Eh
Sum of electronic and thermal Enthalpies -1137.240369 Eh
Sum of electronic and thermal Free Energies -1137.312795 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1066 -1.5728 2.6604 4.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5642 -121.3782 -116.5403 -3.5019 15.4337 -10.7641

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