ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1095.58763199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.7666 -2.6550 1.6644 16.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6000 -127.1560 -139.2316 9.5462 -4.0046 -8.8006

JOB |

Energies

Energy Value Units
SCF Done: -1095.58757700 Eh
Zero-point correction 0.440380 Eh
Thermal correction to Energy 0.462098 Eh
Thermal correction to Enthalpy 0.463042 Eh
Thermal correction to Gibbs Free Energy 0.388847 Eh
Sum of electronic and zero-point Energies -1095.147197 Eh
Sum of electronic and thermal Energies -1095.125479 Eh
Sum of electronic and thermal Enthalpies -1095.124535 Eh
Sum of electronic and thermal Free Energies -1095.198730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0359 0.9731 -1.2698 15.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5064 -127.7208 -139.9473 -1.3758 2.4220 -7.9169

Report data Creative Commons License
This HTML file Creative Commons License