ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -247.496290310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5190 0.0007 5.1717 5.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.5609 -27.1330 2.7036 -0.0036 -3.8264 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -247.496290310 Eh
Zero-point correction 0.090113 Eh
Thermal correction to Energy 0.096401 Eh
Thermal correction to Enthalpy 0.097345 Eh
Thermal correction to Gibbs Free Energy 0.060392 Eh
Sum of electronic and zero-point Energies -247.406178 Eh
Sum of electronic and thermal Energies -247.399890 Eh
Sum of electronic and thermal Enthalpies -247.398946 Eh
Sum of electronic and thermal Free Energies -247.435898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5190 0.0007 5.1717 5.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.5609 -27.1330 2.7036 -0.0036 -3.8264 -0.0035

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