ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 5

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2247.40432170 Eh

Spin

S^2

S**2 before annihilation = 6.0129

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5386 -2.8632 -0.3322 7.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.9161 -254.2993 -259.5697 1.6964 3.6546 -2.3950

JOB |

Energies

Energy Value Units
SCF Done: -2247.40432170 Eh
Zero-point correction 0.885287 Eh
Thermal correction to Energy 0.934714 Eh
Thermal correction to Enthalpy 0.935658 Eh
Thermal correction to Gibbs Free Energy 0.805138 Eh
Sum of electronic and zero-point Energies -2246.519035 Eh
Sum of electronic and thermal Energies -2246.469608 Eh
Sum of electronic and thermal Enthalpies -2246.468663 Eh
Sum of electronic and thermal Free Energies -2246.599183 Eh

Spin

S^2

S**2 before annihilation = 6.0129

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5386 -2.8632 -0.3322 7.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.9161 -254.2993 -259.5697 1.6964 3.6546 -2.3950

Report data Creative Commons License
This HTML file Creative Commons License