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: -1064.99405264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4793 0.2960 -0.3835 7.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7238 -95.2652 -87.9397 4.3105 -2.2348 1.5185

JOB |

Energies

Energy Value Units
SCF Done: -1064.99406285 Eh
Zero-point correction 0.121644 Eh
Thermal correction to Energy 0.133894 Eh
Thermal correction to Enthalpy 0.134838 Eh
Thermal correction to Gibbs Free Energy 0.081298 Eh
Sum of electronic and zero-point Energies -1064.872418 Eh
Sum of electronic and thermal Energies -1064.860169 Eh
Sum of electronic and thermal Enthalpies -1064.859225 Eh
Sum of electronic and thermal Free Energies -1064.912765 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4138 1.1003 0.0027 7.4950

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6575 -93.0320 -87.5158 -7.1682 -0.0103 0.0243

Report data Creative Commons License
This HTML file Creative Commons License