ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1358.19633325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6035 2.2528 -1.7678 2.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4638 -160.8810 -167.9179 4.1501 -6.3990 -1.1407

JOB |

Energies

Energy Value Units
SCF Done: -1358.19633325 Eh
Zero-point correction 0.415718 Eh
Thermal correction to Energy 0.439442 Eh
Thermal correction to Enthalpy 0.440386 Eh
Thermal correction to Gibbs Free Energy 0.360889 Eh
Sum of electronic and zero-point Energies -1357.780615 Eh
Sum of electronic and thermal Energies -1357.756891 Eh
Sum of electronic and thermal Enthalpies -1357.755947 Eh
Sum of electronic and thermal Free Energies -1357.835444 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6035 2.2528 -1.7678 2.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4638 -160.8811 -167.9180 4.1502 -6.3990 -1.1407

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