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: -2395.75173402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3867 -13.2058 2.5280 13.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9759 -191.8905 -190.8636 -8.5356 -1.6453 16.4327

JOB |

Energies

Energy Value Units
SCF Done: -2395.75161312 Eh
Zero-point correction 0.321593 Eh
Thermal correction to Energy 0.351719 Eh
Thermal correction to Enthalpy 0.352663 Eh
Thermal correction to Gibbs Free Energy 0.262653 Eh
Sum of electronic and zero-point Energies -2395.430021 Eh
Sum of electronic and thermal Energies -2395.399894 Eh
Sum of electronic and thermal Enthalpies -2395.398950 Eh
Sum of electronic and thermal Free Energies -2395.488960 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7658 -4.0229 1.3369 13.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9353 -192.8714 -187.3588 -1.9745 -15.2195 6.1795

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