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: -1709.88637289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9312 0.3457 -1.2219 9.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0552 -124.2500 -137.2475 -16.9258 10.2589 5.5160

JOB |

Energies

Energy Value Units
SCF Done: -1709.88636633 Eh
Zero-point correction 0.203146 Eh
Thermal correction to Energy 0.222588 Eh
Thermal correction to Enthalpy 0.223532 Eh
Thermal correction to Gibbs Free Energy 0.153185 Eh
Sum of electronic and zero-point Energies -1709.683220 Eh
Sum of electronic and thermal Energies -1709.663779 Eh
Sum of electronic and thermal Enthalpies -1709.662834 Eh
Sum of electronic and thermal Free Energies -1709.733181 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9032 0.3258 1.4168 9.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0578 -124.4235 -137.4145 18.1426 8.3626 -6.3597

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