ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2110.64341919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3883 0.3215 -1.5914 1.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4171 -78.8265 -84.1248 -0.5971 2.9440 1.1180

JOB |

Energies

Energy Value Units
SCF Done: -2110.64341919 Eh
Zero-point correction 0.159982 Eh
Thermal correction to Energy 0.169827 Eh
Thermal correction to Enthalpy 0.170771 Eh
Thermal correction to Gibbs Free Energy 0.123783 Eh
Sum of electronic and zero-point Energies -2110.483437 Eh
Sum of electronic and thermal Energies -2110.473592 Eh
Sum of electronic and thermal Enthalpies -2110.472648 Eh
Sum of electronic and thermal Free Energies -2110.519636 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3883 0.3215 -1.5914 1.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4171 -78.8265 -84.1248 -0.5971 2.9440 1.1180

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