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: -541.592953791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1198 1.9667 0.5234 2.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7230 -78.5882 -75.4830 5.4078 0.1266 -1.5096

JOB |

Energies

Energy Value Units
SCF Done: -541.592934166 Eh
Zero-point correction 0.258974 Eh
Thermal correction to Energy 0.274382 Eh
Thermal correction to Enthalpy 0.275326 Eh
Thermal correction to Gibbs Free Energy 0.214860 Eh
Sum of electronic and zero-point Energies -541.333960 Eh
Sum of electronic and thermal Energies -541.318552 Eh
Sum of electronic and thermal Enthalpies -541.317608 Eh
Sum of electronic and thermal Free Energies -541.378074 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0905 -2.0331 -0.1162 2.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5812 -79.4130 -75.0313 -5.2123 0.9197 -0.8395

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