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: -629.002032593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2427 -3.9431 0.5055 5.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1814 -70.0683 -85.2560 11.7204 -2.0162 -4.9652

JOB |

Energies

Energy Value Units
SCF Done: -629.002088395 Eh
Zero-point correction 0.175182 Eh
Thermal correction to Energy 0.186549 Eh
Thermal correction to Enthalpy 0.187494 Eh
Thermal correction to Gibbs Free Energy 0.137851 Eh
Sum of electronic and zero-point Energies -628.826906 Eh
Sum of electronic and thermal Energies -628.815539 Eh
Sum of electronic and thermal Enthalpies -628.814595 Eh
Sum of electronic and thermal Free Energies -628.864238 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4057 -3.7934 -0.0014 5.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1245 -67.4058 -86.5201 -10.7516 0.0068 0.0017

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