ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1358.12022632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7762 8.6521 1.1327 9.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7715 -136.4462 -179.6204 8.5190 -13.9556 -6.6764

JOB |

Energies

Energy Value Units
SCF Done: -1358.12022632 Eh
Zero-point correction 0.410977 Eh
Thermal correction to Energy 0.435583 Eh
Thermal correction to Enthalpy 0.436527 Eh
Thermal correction to Gibbs Free Energy 0.355746 Eh
Sum of electronic and zero-point Energies -1357.709249 Eh
Sum of electronic and thermal Energies -1357.684643 Eh
Sum of electronic and thermal Enthalpies -1357.683699 Eh
Sum of electronic and thermal Free Energies -1357.764480 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7762 8.6520 1.1327 9.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7716 -136.4463 -179.6205 8.5190 -13.9556 -6.6764

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