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: -842.491052345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3318 0.5550 0.0621 1.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5401 -101.1849 -123.8947 -7.4181 -2.4040 -5.0117

JOB |

Energies

Energy Value Units
SCF Done: -842.491031585 Eh
Zero-point correction 0.245126 Eh
Thermal correction to Energy 0.259685 Eh
Thermal correction to Enthalpy 0.260629 Eh
Thermal correction to Gibbs Free Energy 0.204398 Eh
Sum of electronic and zero-point Energies -842.245905 Eh
Sum of electronic and thermal Energies -842.231347 Eh
Sum of electronic and thermal Enthalpies -842.230403 Eh
Sum of electronic and thermal Free Energies -842.286633 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3576 -0.4893 -0.0578 1.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2374 -102.2651 -123.5296 6.6302 2.2348 -5.7362

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