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: -466.443810156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4141 -1.6316 -0.9911 1.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9752 -75.1619 -64.8225 -2.0206 -1.4015 -3.2493

JOB |

Energies

Energy Value Units
SCF Done: -466.443819232 Eh
Zero-point correction 0.260745 Eh
Thermal correction to Energy 0.272393 Eh
Thermal correction to Enthalpy 0.273337 Eh
Thermal correction to Gibbs Free Energy 0.221043 Eh
Sum of electronic and zero-point Energies -466.183074 Eh
Sum of electronic and thermal Energies -466.171426 Eh
Sum of electronic and thermal Enthalpies -466.170482 Eh
Sum of electronic and thermal Free Energies -466.222776 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4058 -1.6264 1.0029 1.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0026 -75.0224 -64.9114 2.0300 -1.4543 3.3351

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