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: -527.464777612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0878 0.9237 0.6696 1.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2046 -85.3617 -87.7189 -3.8209 -3.6617 -1.0036

JOB |

Energies

Energy Value Units
SCF Done: -527.464818774 Eh
Zero-point correction 0.369331 Eh
Thermal correction to Energy 0.387307 Eh
Thermal correction to Enthalpy 0.388252 Eh
Thermal correction to Gibbs Free Energy 0.321184 Eh
Sum of electronic and zero-point Energies -527.095487 Eh
Sum of electronic and thermal Energies -527.077511 Eh
Sum of electronic and thermal Enthalpies -527.076567 Eh
Sum of electronic and thermal Free Energies -527.143634 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0789 -0.8930 0.7112 1.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1153 -85.2385 -87.8765 -3.6330 3.8000 0.9196

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