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: -1239.47227570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0368 2.1195 1.2275 2.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1184 -68.2450 -74.5479 8.7203 0.2599 2.1349

JOB |

Energies

Energy Value Units
SCF Done: -1239.47227751 Eh
Zero-point correction 0.095140 Eh
Thermal correction to Energy 0.105316 Eh
Thermal correction to Enthalpy 0.106260 Eh
Thermal correction to Gibbs Free Energy 0.058378 Eh
Sum of electronic and zero-point Energies -1239.377138 Eh
Sum of electronic and thermal Energies -1239.366961 Eh
Sum of electronic and thermal Enthalpies -1239.366017 Eh
Sum of electronic and thermal Free Energies -1239.413900 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0610 -2.0249 -1.3766 2.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9904 -68.5618 -74.1779 -8.8854 -1.0005 2.5614

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