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: -483.444765610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4122 0.7966 -0.6949 1.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2339 -69.8744 -70.5400 -4.0867 5.7704 1.1819

JOB |

Energies

Energy Value Units
SCF Done: -483.444727577 Eh
Zero-point correction 0.254216 Eh
Thermal correction to Energy 0.267131 Eh
Thermal correction to Enthalpy 0.268075 Eh
Thermal correction to Gibbs Free Energy 0.213774 Eh
Sum of electronic and zero-point Energies -483.190512 Eh
Sum of electronic and thermal Energies -483.177596 Eh
Sum of electronic and thermal Enthalpies -483.176652 Eh
Sum of electronic and thermal Free Energies -483.230954 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4071 -0.8376 0.6482 1.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0531 -70.0669 -70.3808 4.3263 -5.3858 1.2451

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