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: -734.954961980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9895 0.9421 -0.3067 1.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6467 -112.5822 -109.7908 0.8824 -0.6477 0.9447

JOB |

Energies

Energy Value Units
SCF Done: -734.954935569 Eh
Zero-point correction 0.416607 Eh
Thermal correction to Energy 0.432936 Eh
Thermal correction to Enthalpy 0.433880 Eh
Thermal correction to Gibbs Free Energy 0.372673 Eh
Sum of electronic and zero-point Energies -734.538328 Eh
Sum of electronic and thermal Energies -734.522000 Eh
Sum of electronic and thermal Enthalpies -734.521055 Eh
Sum of electronic and thermal Free Energies -734.582263 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9640 -0.7271 -0.7071 1.3993

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8099 -111.4152 -110.8888 -0.9446 -0.6471 -1.6084

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