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: -824.209183131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3112 0.7166 0.0470 2.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6512 -109.6583 -109.8727 8.8691 -0.6159 -0.6957

JOB |

Energies

Energy Value Units
SCF Done: -824.209211824 Eh
Zero-point correction 0.308255 Eh
Thermal correction to Energy 0.324998 Eh
Thermal correction to Enthalpy 0.325942 Eh
Thermal correction to Gibbs Free Energy 0.264000 Eh
Sum of electronic and zero-point Energies -823.900957 Eh
Sum of electronic and thermal Energies -823.884214 Eh
Sum of electronic and thermal Enthalpies -823.883270 Eh
Sum of electronic and thermal Free Energies -823.945211 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3240 -0.6737 0.0558 2.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7248 -109.2821 -109.8792 9.3595 0.5888 0.7176

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