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: -865.706594981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9371 1.2216 1.0460 5.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1517 -101.6543 -89.3640 -10.8481 7.7584 -3.6912

JOB |

Energies

Energy Value Units
SCF Done: -865.706567486 Eh
Zero-point correction 0.170648 Eh
Thermal correction to Energy 0.184600 Eh
Thermal correction to Enthalpy 0.185544 Eh
Thermal correction to Gibbs Free Energy 0.129960 Eh
Sum of electronic and zero-point Energies -865.535920 Eh
Sum of electronic and thermal Energies -865.521967 Eh
Sum of electronic and thermal Enthalpies -865.521023 Eh
Sum of electronic and thermal Free Energies -865.576608 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0688 0.6649 -0.9119 5.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2884 -104.8354 -88.7499 10.2384 8.6201 1.8532

Report data Creative Commons License
This HTML file Creative Commons License