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: -307.272521401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0653 3.2015 2.3195 4.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6160 -34.5232 -41.7151 -1.4973 5.4552 1.2516

JOB |

Energies

Energy Value Units
SCF Done: -307.272529435 Eh
Zero-point correction 0.115045 Eh
Thermal correction to Energy 0.122476 Eh
Thermal correction to Enthalpy 0.123420 Eh
Thermal correction to Gibbs Free Energy 0.083275 Eh
Sum of electronic and zero-point Energies -307.157484 Eh
Sum of electronic and thermal Energies -307.150054 Eh
Sum of electronic and thermal Enthalpies -307.149109 Eh
Sum of electronic and thermal Free Energies -307.189255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5470 0.8490 3.0914 4.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8116 -36.1625 -36.4737 -5.0754 1.7839 1.0100

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