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: -892.424743732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7018 2.5217 0.0411 2.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8095 -75.6237 -80.8160 -7.8907 -0.3546 0.5118

JOB |

Energies

Energy Value Units
SCF Done: -892.424806966 Eh
Zero-point correction 0.092405 Eh
Thermal correction to Energy 0.102526 Eh
Thermal correction to Enthalpy 0.103470 Eh
Thermal correction to Gibbs Free Energy 0.054118 Eh
Sum of electronic and zero-point Energies -892.332402 Eh
Sum of electronic and thermal Energies -892.322281 Eh
Sum of electronic and thermal Enthalpies -892.321337 Eh
Sum of electronic and thermal Free Energies -892.370689 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8966 -2.4593 -0.0075 2.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5465 -73.0547 -80.8463 9.4880 0.0585 -0.0372

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