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: -908.239434721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7147 -1.6641 1.1994 2.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8377 -124.9815 -133.0203 3.6064 -4.0299 -3.2800

JOB |

Energies

Energy Value Units
SCF Done: -908.239448683 Eh
Zero-point correction 0.443164 Eh
Thermal correction to Energy 0.465708 Eh
Thermal correction to Enthalpy 0.466652 Eh
Thermal correction to Gibbs Free Energy 0.392300 Eh
Sum of electronic and zero-point Energies -907.796285 Eh
Sum of electronic and thermal Energies -907.773741 Eh
Sum of electronic and thermal Enthalpies -907.772796 Eh
Sum of electronic and thermal Free Energies -907.847149 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7661 -1.7100 1.0993 2.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0845 -124.2503 -133.4129 3.6368 -3.7094 -2.9186

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