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: -1349.82652937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5708 2.3123 0.0039 2.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8738 -114.7894 -126.4029 2.3586 0.2306 0.0216

JOB |

Energies

Energy Value Units
SCF Done: -1349.82650427 Eh
Zero-point correction 0.263322 Eh
Thermal correction to Energy 0.281100 Eh
Thermal correction to Enthalpy 0.282044 Eh
Thermal correction to Gibbs Free Energy 0.216646 Eh
Sum of electronic and zero-point Energies -1349.563183 Eh
Sum of electronic and thermal Energies -1349.545405 Eh
Sum of electronic and thermal Enthalpies -1349.544460 Eh
Sum of electronic and thermal Free Energies -1349.609858 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3110 2.3620 -0.0070 2.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3128 -116.1754 -126.4053 -8.7355 0.3694 0.0165

Report data Creative Commons License
This HTML file Creative Commons License