ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1804.79987268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0264 -0.7788 1.0751 1.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9407 -86.0545 -78.1352 0.8843 -3.9223 -2.2893

JOB |

Energies

Energy Value Units
SCF Done: -1804.79987268 Eh
Zero-point correction 0.230064 Eh
Thermal correction to Energy 0.242616 Eh
Thermal correction to Enthalpy 0.243560 Eh
Thermal correction to Gibbs Free Energy 0.191337 Eh
Sum of electronic and zero-point Energies -1804.569808 Eh
Sum of electronic and thermal Energies -1804.557257 Eh
Sum of electronic and thermal Enthalpies -1804.556313 Eh
Sum of electronic and thermal Free Energies -1804.608535 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0265 -0.7788 1.0751 1.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9406 -86.0545 -78.1352 0.8843 -3.9223 -2.2893

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