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: -357.111908046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4335 1.9101 -0.0015 2.3882

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0816 -61.8465 -71.6308 3.8212 -0.0353 -0.0459

JOB |

Energies

Energy Value Units
SCF Done: -357.111888891 Eh
Zero-point correction 0.119725 Eh
Thermal correction to Energy 0.127364 Eh
Thermal correction to Enthalpy 0.128308 Eh
Thermal correction to Gibbs Free Energy 0.085147 Eh
Sum of electronic and zero-point Energies -356.992164 Eh
Sum of electronic and thermal Energies -356.984525 Eh
Sum of electronic and thermal Enthalpies -356.983581 Eh
Sum of electronic and thermal Free Energies -357.026742 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5316 1.8327 -0.0032 2.3884

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8261 -61.4181 -71.6311 -0.1857 -0.0373 0.0362

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