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: -1003.80690576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9212 3.1651 1.7997 4.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7176 -79.7947 -86.8809 -17.1398 19.5340 -0.0749

JOB |

Energies

Energy Value Units
SCF Done: -1003.80690921 Eh
Zero-point correction 0.147428 Eh
Thermal correction to Energy 0.160881 Eh
Thermal correction to Enthalpy 0.161825 Eh
Thermal correction to Gibbs Free Energy 0.106215 Eh
Sum of electronic and zero-point Energies -1003.659481 Eh
Sum of electronic and thermal Energies -1003.646029 Eh
Sum of electronic and thermal Enthalpies -1003.645084 Eh
Sum of electronic and thermal Free Energies -1003.700694 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9007 3.1168 1.9027 4.1167

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8021 -80.2056 -87.7547 -18.4402 18.6533 0.1784

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