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: -574.850234440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4139 1.9628 0.8019 2.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8234 -64.1400 -75.7634 1.2226 -6.8212 -5.7201

JOB |

Energies

Energy Value Units
SCF Done: -574.850244911 Eh
Zero-point correction 0.260264 Eh
Thermal correction to Energy 0.276016 Eh
Thermal correction to Enthalpy 0.276960 Eh
Thermal correction to Gibbs Free Energy 0.215461 Eh
Sum of electronic and zero-point Energies -574.589981 Eh
Sum of electronic and thermal Energies -574.574229 Eh
Sum of electronic and thermal Enthalpies -574.573285 Eh
Sum of electronic and thermal Free Energies -574.634784 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3841 -1.9423 -0.8985 2.5486

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4966 -63.7127 -76.5766 -1.8467 6.8140 -4.9577

Report data Creative Commons License
This HTML file Creative Commons License