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: -1061.98462182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1732 -1.2691 0.0145 2.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3856 -133.3894 -136.3344 13.4970 -0.0973 -0.1603

JOB |

Energies

Energy Value Units
SCF Done: -1061.98454074 Eh
Zero-point correction 0.210957 Eh
Thermal correction to Energy 0.231710 Eh
Thermal correction to Enthalpy 0.232655 Eh
Thermal correction to Gibbs Free Energy 0.157443 Eh
Sum of electronic and zero-point Energies -1061.773584 Eh
Sum of electronic and thermal Energies -1061.752830 Eh
Sum of electronic and thermal Enthalpies -1061.751886 Eh
Sum of electronic and thermal Free Energies -1061.827098 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6707 1.8322 -0.4223 2.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6388 -121.9643 -136.2434 -14.7678 3.5212 -2.2184

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