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: -927.421463735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8409 1.8045 -1.4300 2.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8389 -118.3955 -124.3943 -8.0946 7.8326 0.7876

JOB |

Energies

Energy Value Units
SCF Done: -927.421449196 Eh
Zero-point correction 0.436158 Eh
Thermal correction to Energy 0.460438 Eh
Thermal correction to Enthalpy 0.461382 Eh
Thermal correction to Gibbs Free Energy 0.377001 Eh
Sum of electronic and zero-point Energies -926.985291 Eh
Sum of electronic and thermal Energies -926.961012 Eh
Sum of electronic and thermal Enthalpies -926.960067 Eh
Sum of electronic and thermal Free Energies -927.044448 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9527 1.8767 -1.2561 2.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0486 -117.4023 -124.5468 -8.0205 7.4618 1.0981

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