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: -580.818189809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4306 1.4532 0.3481 1.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8003 -78.2364 -83.2538 -4.2921 0.6418 3.1831

JOB |

Energies

Energy Value Units
SCF Done: -580.818227387 Eh
Zero-point correction 0.287593 Eh
Thermal correction to Energy 0.303363 Eh
Thermal correction to Enthalpy 0.304308 Eh
Thermal correction to Gibbs Free Energy 0.243189 Eh
Sum of electronic and zero-point Energies -580.530635 Eh
Sum of electronic and thermal Energies -580.514864 Eh
Sum of electronic and thermal Enthalpies -580.513920 Eh
Sum of electronic and thermal Free Energies -580.575038 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3280 1.4869 0.3163 1.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4427 -77.5392 -83.3745 -4.4186 0.9724 3.0192

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