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: -1916.12928021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6877 1.3571 0.6293 3.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1823 -99.8618 -110.1216 -1.6883 6.4505 2.6533

JOB |

Energies

Energy Value Units
SCF Done: -1916.12926022 Eh
Zero-point correction 0.166709 Eh
Thermal correction to Energy 0.181930 Eh
Thermal correction to Enthalpy 0.182874 Eh
Thermal correction to Gibbs Free Energy 0.119605 Eh
Sum of electronic and zero-point Energies -1915.962551 Eh
Sum of electronic and thermal Energies -1915.947330 Eh
Sum of electronic and thermal Enthalpies -1915.946386 Eh
Sum of electronic and thermal Free Energies -1916.009655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7590 1.1124 0.7844 3.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8025 -99.8543 -111.1239 -3.7652 5.9253 3.2691

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