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: -2405.42405438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5042 -1.0977 -3.0902 3.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.9762 -332.8963 -375.4445 -0.7677 -2.5179 -3.9796

JOB |

Energies

Energy Value Units
SCF Done: -2405.42405438 Eh
Zero-point correction 0.946390 Eh
Thermal correction to Energy 1.004289 Eh
Thermal correction to Enthalpy 1.005233 Eh
Thermal correction to Gibbs Free Energy 0.852078 Eh
Sum of electronic and zero-point Energies -2404.477664 Eh
Sum of electronic and thermal Energies -2404.419765 Eh
Sum of electronic and thermal Enthalpies -2404.418821 Eh
Sum of electronic and thermal Free Energies -2404.571977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5042 -1.0977 -3.0902 3.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.9762 -332.8963 -375.4444 -0.7676 -2.5179 -3.9796

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