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: -580.800855912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5111 -0.2161 -0.2756 0.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7357 -78.7438 -83.5515 -1.0459 0.4668 5.5605

JOB |

Energies

Energy Value Units
SCF Done: -580.800872811 Eh
Zero-point correction 0.289793 Eh
Thermal correction to Energy 0.303842 Eh
Thermal correction to Enthalpy 0.304786 Eh
Thermal correction to Gibbs Free Energy 0.247788 Eh
Sum of electronic and zero-point Energies -580.511079 Eh
Sum of electronic and thermal Energies -580.497031 Eh
Sum of electronic and thermal Enthalpies -580.496087 Eh
Sum of electronic and thermal Free Energies -580.553085 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5106 0.2385 -0.2573 0.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6089 -77.9168 -84.3634 -1.0672 -0.5479 -5.1289

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