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: -958.007840854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4603 -2.9050 -1.0748 3.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8958 -114.3225 -136.8791 14.5597 5.7990 -10.9815

JOB |

Energies

Energy Value Units
SCF Done: -958.007846747 Eh
Zero-point correction 0.298108 Eh
Thermal correction to Energy 0.315982 Eh
Thermal correction to Enthalpy 0.316926 Eh
Thermal correction to Gibbs Free Energy 0.252953 Eh
Sum of electronic and zero-point Energies -957.709738 Eh
Sum of electronic and thermal Energies -957.691865 Eh
Sum of electronic and thermal Enthalpies -957.690921 Eh
Sum of electronic and thermal Free Energies -957.754894 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4740 -2.8704 -1.1467 3.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2262 -113.8362 -137.3716 13.9243 5.9759 -10.4088

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