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: -1042.54295634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1128 0.0067 3.3099 5.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0403 -136.8509 -148.4758 9.5620 -1.2380 -0.4107

JOB |

Energies

Energy Value Units
SCF Done: -1042.54296099 Eh
Zero-point correction 0.467156 Eh
Thermal correction to Energy 0.489504 Eh
Thermal correction to Enthalpy 0.490449 Eh
Thermal correction to Gibbs Free Energy 0.415615 Eh
Sum of electronic and zero-point Energies -1042.075805 Eh
Sum of electronic and thermal Energies -1042.053457 Eh
Sum of electronic and thermal Enthalpies -1042.052512 Eh
Sum of electronic and thermal Free Energies -1042.127346 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1151 0.2634 3.2974 5.2798

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9460 -136.9446 -148.5574 9.8783 0.9278 -0.3827

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