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: -920.312428626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2563 0.2013 -1.4498 2.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0861 -76.5580 -64.1801 8.2407 -3.0091 0.2747

JOB |

Energies

Energy Value Units
SCF Done: -920.312356082 Eh
Zero-point correction 0.165626 Eh
Thermal correction to Energy 0.177235 Eh
Thermal correction to Enthalpy 0.178179 Eh
Thermal correction to Gibbs Free Energy 0.126182 Eh
Sum of electronic and zero-point Energies -920.146730 Eh
Sum of electronic and thermal Energies -920.135122 Eh
Sum of electronic and thermal Enthalpies -920.134177 Eh
Sum of electronic and thermal Free Energies -920.186174 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2463 0.0085 1.4806 2.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1782 -74.8192 -64.5809 -9.6823 -2.5043 0.3256

Report data Creative Commons License
This HTML file Creative Commons License