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: -960.894662831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3577 -2.3791 3.4747 4.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3231 -95.0516 -104.8499 -8.6054 11.3532 3.1217

JOB |

Energies

Energy Value Units
SCF Done: -960.894667351 Eh
Zero-point correction 0.319929 Eh
Thermal correction to Energy 0.339695 Eh
Thermal correction to Enthalpy 0.340640 Eh
Thermal correction to Gibbs Free Energy 0.268581 Eh
Sum of electronic and zero-point Energies -960.574739 Eh
Sum of electronic and thermal Energies -960.554972 Eh
Sum of electronic and thermal Enthalpies -960.554028 Eh
Sum of electronic and thermal Free Energies -960.626086 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3317 2.2112 -3.5935 4.4245

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5990 -94.8585 -105.1377 7.5158 -11.0265 2.6650

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