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: -885.090253393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7963 0.1364 -3.3138 3.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4302 -123.8248 -130.4625 -6.1855 -0.2477 3.9634

JOB |

Energies

Energy Value Units
SCF Done: -885.090269771 Eh
Zero-point correction 0.323466 Eh
Thermal correction to Energy 0.341630 Eh
Thermal correction to Enthalpy 0.342574 Eh
Thermal correction to Gibbs Free Energy 0.276592 Eh
Sum of electronic and zero-point Energies -884.766804 Eh
Sum of electronic and thermal Energies -884.748640 Eh
Sum of electronic and thermal Enthalpies -884.747696 Eh
Sum of electronic and thermal Free Energies -884.813678 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7718 3.2317 -0.7723 3.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5550 -129.0046 -126.3470 -1.0403 -4.1313 4.6488

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