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: -635.126458421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9508 0.6766 0.6781 5.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5220 -82.1182 -79.6201 1.5326 2.7452 1.3951

JOB |

Energies

Energy Value Units
SCF Done: -635.126435030 Eh
Zero-point correction 0.294464 Eh
Thermal correction to Energy 0.310914 Eh
Thermal correction to Enthalpy 0.311858 Eh
Thermal correction to Gibbs Free Energy 0.254192 Eh
Sum of electronic and zero-point Energies -634.831971 Eh
Sum of electronic and thermal Energies -634.815521 Eh
Sum of electronic and thermal Enthalpies -634.814577 Eh
Sum of electronic and thermal Free Energies -634.872243 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5347 2.1780 -0.3440 5.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9434 -82.9996 -79.5818 -1.9960 2.7322 -0.9175

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