ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -711.962231815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4354 3.2157 -0.3660 3.5405

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7459 -101.4000 -104.7777 6.0587 0.3428 2.5446

JOB |

Energies

Energy Value Units
SCF Done: -711.962241272 Eh
Zero-point correction 0.299125 Eh
Thermal correction to Energy 0.317562 Eh
Thermal correction to Enthalpy 0.318506 Eh
Thermal correction to Gibbs Free Energy 0.252218 Eh
Sum of electronic and zero-point Energies -711.663116 Eh
Sum of electronic and thermal Energies -711.644679 Eh
Sum of electronic and thermal Enthalpies -711.643735 Eh
Sum of electronic and thermal Free Energies -711.710024 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5511 3.1502 -0.4526 3.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3590 -100.7913 -104.9156 6.6987 0.0438 2.4435

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