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: -602.579632622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2422 -1.7320 -0.5934 1.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6888 -113.9713 -112.0679 -12.5547 -3.7787 -1.1177

JOB |

Energies

Energy Value Units
SCF Done: -602.579544112 Eh
Zero-point correction 0.189407 Eh
Thermal correction to Energy 0.204051 Eh
Thermal correction to Enthalpy 0.204996 Eh
Thermal correction to Gibbs Free Energy 0.142670 Eh
Sum of electronic and zero-point Energies -602.390137 Eh
Sum of electronic and thermal Energies -602.375493 Eh
Sum of electronic and thermal Enthalpies -602.374548 Eh
Sum of electronic and thermal Free Energies -602.436874 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8365 1.3913 -0.8797 1.8464

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1581 -102.2767 -111.9143 -11.7996 5.4312 -2.0530

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