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: -2431.08250250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7553 2.2277 1.1628 6.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.0094 -184.7835 -199.2090 -4.3537 -43.5176 -9.4142

JOB |

Energies

Energy Value Units
SCF Done: -2431.08239339 Eh
Zero-point correction 0.345847 Eh
Thermal correction to Energy 0.378623 Eh
Thermal correction to Enthalpy 0.379567 Eh
Thermal correction to Gibbs Free Energy 0.275502 Eh
Sum of electronic and zero-point Energies -2430.736547 Eh
Sum of electronic and thermal Energies -2430.703770 Eh
Sum of electronic and thermal Enthalpies -2430.702826 Eh
Sum of electronic and thermal Free Energies -2430.806891 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9387 1.3508 -1.5276 6.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1416 -211.8872 -192.2907 -32.3675 -29.2677 -18.6986

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