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: -1172.58331514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4714 -2.2452 0.8485 2.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3053 -113.5322 -113.4240 6.5108 -6.8292 1.9270

JOB |

Energies

Energy Value Units
SCF Done: -1172.58320613 Eh
Zero-point correction 0.319739 Eh
Thermal correction to Energy 0.336096 Eh
Thermal correction to Enthalpy 0.337040 Eh
Thermal correction to Gibbs Free Energy 0.274266 Eh
Sum of electronic and zero-point Energies -1172.263467 Eh
Sum of electronic and thermal Energies -1172.247111 Eh
Sum of electronic and thermal Enthalpies -1172.246166 Eh
Sum of electronic and thermal Free Energies -1172.308940 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6335 2.2813 -0.2270 2.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1195 -112.9495 -111.9795 -6.9843 4.6469 0.6956

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