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: -621.050729256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9315 -0.9201 0.8562 2.3044

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3577 -90.8839 -87.4171 -1.9450 0.0946 -0.9295

JOB |

Energies

Energy Value Units
SCF Done: -621.050712852 Eh
Zero-point correction 0.324436 Eh
Thermal correction to Energy 0.340181 Eh
Thermal correction to Enthalpy 0.341125 Eh
Thermal correction to Gibbs Free Energy 0.282181 Eh
Sum of electronic and zero-point Energies -620.726277 Eh
Sum of electronic and thermal Energies -620.710532 Eh
Sum of electronic and thermal Enthalpies -620.709588 Eh
Sum of electronic and thermal Free Energies -620.768532 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9228 0.9762 -0.8121 2.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0127 -90.8370 -87.5108 1.7089 0.1320 -1.0341

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