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: -232.104785207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4831 -1.2508 1.2207 1.8133

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2152 -30.9551 -30.7183 3.6916 -2.3564 -0.1511

JOB |

Energies

Energy Value Units
SCF Done: -232.104786727 Eh
Zero-point correction 0.112657 Eh
Thermal correction to Energy 0.117991 Eh
Thermal correction to Enthalpy 0.118936 Eh
Thermal correction to Gibbs Free Energy 0.084592 Eh
Sum of electronic and zero-point Energies -231.992130 Eh
Sum of electronic and thermal Energies -231.986795 Eh
Sum of electronic and thermal Enthalpies -231.985851 Eh
Sum of electronic and thermal Free Energies -232.020195 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4765 1.2795 1.1932 1.8133

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1399 -31.1411 -30.6561 3.7360 2.2825 0.1394

Report data Creative Commons License
This HTML file Creative Commons License