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: -2028.50518021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6790 -1.5326 0.7854 2.4052

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6073 -125.3626 -137.6749 -9.6494 -1.8009 -1.6724

JOB |

Energies

Energy Value Units
SCF Done: -2028.50516310 Eh
Zero-point correction 0.272297 Eh
Thermal correction to Energy 0.294993 Eh
Thermal correction to Enthalpy 0.295937 Eh
Thermal correction to Gibbs Free Energy 0.214647 Eh
Sum of electronic and zero-point Energies -2028.232867 Eh
Sum of electronic and thermal Energies -2028.210170 Eh
Sum of electronic and thermal Enthalpies -2028.209226 Eh
Sum of electronic and thermal Free Energies -2028.290516 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9774 -1.0723 -0.8505 2.4049

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6784 -122.9748 -136.1071 7.2231 -1.3411 5.2426

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