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: -1030.09359017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 4.0297 0.1279 4.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6772 -142.3263 -148.9295 -0.1282 5.6944 0.7112

JOB |

Energies

Energy Value Units
SCF Done: -1030.09359478 Eh
Zero-point correction 0.295836 Eh
Thermal correction to Energy 0.313996 Eh
Thermal correction to Enthalpy 0.314940 Eh
Thermal correction to Gibbs Free Energy 0.248185 Eh
Sum of electronic and zero-point Energies -1029.797758 Eh
Sum of electronic and thermal Energies -1029.779599 Eh
Sum of electronic and thermal Enthalpies -1029.778655 Eh
Sum of electronic and thermal Free Energies -1029.845410 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 4.0317 -0.0074 4.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6729 -141.6949 -148.9722 -0.0146 5.6809 0.0378

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