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: -570.076303077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2389 -2.5509 -1.1121 2.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5517 -70.7334 -72.6175 -1.3658 -3.1757 -4.7798

JOB |

Energies

Energy Value Units
SCF Done: -570.076295702 Eh
Zero-point correction 0.171457 Eh
Thermal correction to Energy 0.183303 Eh
Thermal correction to Enthalpy 0.184247 Eh
Thermal correction to Gibbs Free Energy 0.132125 Eh
Sum of electronic and zero-point Energies -569.904839 Eh
Sum of electronic and thermal Energies -569.892993 Eh
Sum of electronic and thermal Enthalpies -569.892049 Eh
Sum of electronic and thermal Free Energies -569.944171 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1520 2.5781 1.0639 2.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7883 -71.0054 -72.0948 1.7384 3.3784 -4.4118

Report data Creative Commons License
This HTML file Creative Commons License