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: -1616.71516787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5518 -1.7555 4.3747 5.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1720 -109.9886 -117.3496 -16.8268 -7.0329 -0.4141

JOB |

Energies

Energy Value Units
SCF Done: -1616.71514556 Eh
Zero-point correction 0.195105 Eh
Thermal correction to Energy 0.213546 Eh
Thermal correction to Enthalpy 0.214490 Eh
Thermal correction to Gibbs Free Energy 0.145321 Eh
Sum of electronic and zero-point Energies -1616.520041 Eh
Sum of electronic and thermal Energies -1616.501600 Eh
Sum of electronic and thermal Enthalpies -1616.500656 Eh
Sum of electronic and thermal Free Energies -1616.569825 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3914 -2.0628 4.3312 5.3603

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7198 -120.5934 -118.6454 -18.5135 -6.3378 -3.4518

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