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: -868.232576386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6441 -3.2745 0.1864 4.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2178 -118.4283 -118.0226 -4.8577 1.7908 13.3053

JOB |

Energies

Energy Value Units
SCF Done: -868.232556231 Eh
Zero-point correction 0.419527 Eh
Thermal correction to Energy 0.444100 Eh
Thermal correction to Enthalpy 0.445044 Eh
Thermal correction to Gibbs Free Energy 0.359659 Eh
Sum of electronic and zero-point Energies -867.813029 Eh
Sum of electronic and thermal Energies -867.788457 Eh
Sum of electronic and thermal Enthalpies -867.787512 Eh
Sum of electronic and thermal Free Energies -867.872897 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6568 3.2494 0.3271 4.9029

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6800 -117.1362 -119.5125 -4.2643 -1.6280 -13.4086

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