ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -930.838532309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8904 1.2460 -1.0018 1.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2169 -116.7940 -127.4349 -2.4572 -4.2113 1.7494

JOB |

Energies

Energy Value Units
SCF Done: -930.838532309 Eh
Zero-point correction 0.475853 Eh
Thermal correction to Energy 0.497789 Eh
Thermal correction to Enthalpy 0.498733 Eh
Thermal correction to Gibbs Free Energy 0.427156 Eh
Sum of electronic and zero-point Energies -930.362680 Eh
Sum of electronic and thermal Energies -930.340743 Eh
Sum of electronic and thermal Enthalpies -930.339799 Eh
Sum of electronic and thermal Free Energies -930.411376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8904 1.2460 -1.0018 1.8301

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2169 -116.7940 -127.4349 -2.4572 -4.2113 1.7494

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