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: -1320.43176497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5955 1.5039 -0.4710 6.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6572 -182.8891 -175.1869 -5.3737 1.0970 4.2839

JOB |

Energies

Energy Value Units
SCF Done: -1320.43175514 Eh
Zero-point correction 0.418361 Eh
Thermal correction to Energy 0.445375 Eh
Thermal correction to Enthalpy 0.446319 Eh
Thermal correction to Gibbs Free Energy 0.357302 Eh
Sum of electronic and zero-point Energies -1320.013394 Eh
Sum of electronic and thermal Energies -1319.986381 Eh
Sum of electronic and thermal Enthalpies -1319.985436 Eh
Sum of electronic and thermal Free Energies -1320.074453 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5379 -1.7951 0.0869 6.7804

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5681 -184.0330 -174.1743 4.0837 -2.0065 3.2652

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