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: -752.668639093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1191 -4.3005 0.2153 4.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4928 -103.9356 -105.0555 16.7108 -1.6052 0.0920

JOB |

Energies

Energy Value Units
SCF Done: -752.668656215 Eh
Zero-point correction 0.366007 Eh
Thermal correction to Energy 0.386416 Eh
Thermal correction to Enthalpy 0.387360 Eh
Thermal correction to Gibbs Free Energy 0.314807 Eh
Sum of electronic and zero-point Energies -752.302649 Eh
Sum of electronic and thermal Energies -752.282241 Eh
Sum of electronic and thermal Enthalpies -752.281296 Eh
Sum of electronic and thermal Free Energies -752.353849 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9247 -4.3330 -0.4079 4.4493

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9659 -102.5674 -105.2004 -16.4686 -2.4383 -0.3995

Report data Creative Commons License
This HTML file Creative Commons License