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: -1358.36330894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7702 -6.0420 0.2519 6.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5239 -119.5860 -141.1492 7.3404 1.8556 -2.1775

JOB |

Energies

Energy Value Units
SCF Done: -1358.36329269 Eh
Zero-point correction 0.272133 Eh
Thermal correction to Energy 0.291157 Eh
Thermal correction to Enthalpy 0.292101 Eh
Thermal correction to Gibbs Free Energy 0.223056 Eh
Sum of electronic and zero-point Energies -1358.091160 Eh
Sum of electronic and thermal Energies -1358.072136 Eh
Sum of electronic and thermal Enthalpies -1358.071192 Eh
Sum of electronic and thermal Free Energies -1358.140237 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9986 6.0115 -0.1618 6.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2805 -117.6096 -141.1380 -4.5773 -2.6501 -1.0003

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