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: -1244.00648592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7918 -4.9961 -0.6374 5.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5534 -158.8020 -171.3946 41.4000 -14.7308 0.3057

JOB |

Energies

Energy Value Units
SCF Done: -1244.00641969 Eh
Zero-point correction 0.474835 Eh
Thermal correction to Energy 0.502669 Eh
Thermal correction to Enthalpy 0.503613 Eh
Thermal correction to Gibbs Free Energy 0.411903 Eh
Sum of electronic and zero-point Energies -1243.531585 Eh
Sum of electronic and thermal Energies -1243.503751 Eh
Sum of electronic and thermal Enthalpies -1243.502807 Eh
Sum of electronic and thermal Free Energies -1243.594517 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7676 -4.9410 0.9957 5.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9483 -159.0429 -171.3702 -42.1958 -11.7566 -0.9620

Report data Creative Commons License
This HTML file Creative Commons License