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: -614.850700128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9556 -2.6736 -0.8670 4.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9352 -85.2251 -92.2094 -1.0825 -1.3854 -0.7208

JOB |

Energies

Energy Value Units
SCF Done: -614.850696970 Eh
Zero-point correction 0.283630 Eh
Thermal correction to Energy 0.298178 Eh
Thermal correction to Enthalpy 0.299122 Eh
Thermal correction to Gibbs Free Energy 0.240431 Eh
Sum of electronic and zero-point Energies -614.567067 Eh
Sum of electronic and thermal Energies -614.552519 Eh
Sum of electronic and thermal Enthalpies -614.551575 Eh
Sum of electronic and thermal Free Energies -614.610266 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8786 2.7694 -0.8243 4.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1127 -85.4592 -92.1575 -0.6252 1.3101 0.8976

Report data Creative Commons License
This HTML file Creative Commons License