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: -1502.66785437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8133 5.3195 2.2280 5.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2397 -155.8936 -160.5102 9.5068 -4.9994 4.7406

JOB |

Energies

Energy Value Units
SCF Done: -1502.66783358 Eh
Zero-point correction 0.318291 Eh
Thermal correction to Energy 0.342306 Eh
Thermal correction to Enthalpy 0.343250 Eh
Thermal correction to Gibbs Free Energy 0.261206 Eh
Sum of electronic and zero-point Energies -1502.349543 Eh
Sum of electronic and thermal Energies -1502.325528 Eh
Sum of electronic and thermal Enthalpies -1502.324584 Eh
Sum of electronic and thermal Free Energies -1502.406627 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5050 4.7467 3.0212 5.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7589 -160.3966 -159.7006 3.0085 -0.7405 5.5590

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