ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2303.38070230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5368 -3.7268 -0.0969 4.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.0753 -271.5263 -289.3046 -9.8434 0.6577 -3.8086

JOB |

Energies

Energy Value Units
SCF Done: -2303.38070230 Eh
Zero-point correction 0.734177 Eh
Thermal correction to Energy 0.780572 Eh
Thermal correction to Enthalpy 0.781516 Eh
Thermal correction to Gibbs Free Energy 0.653176 Eh
Sum of electronic and zero-point Energies -2302.646526 Eh
Sum of electronic and thermal Energies -2302.600131 Eh
Sum of electronic and thermal Enthalpies -2302.599187 Eh
Sum of electronic and thermal Free Energies -2302.727526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5368 -3.7267 -0.0969 4.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.0752 -271.5260 -289.3046 -9.8431 0.6577 -3.8086

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