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: -1075.05706528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1862 -0.7114 -0.3901 0.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9224 -129.4189 -168.9626 2.2892 -4.0378 -1.8415

JOB |

Energies

Energy Value Units
SCF Done: -1075.05706528 Eh
Zero-point correction 0.318965 Eh
Thermal correction to Energy 0.339454 Eh
Thermal correction to Enthalpy 0.340398 Eh
Thermal correction to Gibbs Free Energy 0.270347 Eh
Sum of electronic and zero-point Energies -1074.738100 Eh
Sum of electronic and thermal Energies -1074.717612 Eh
Sum of electronic and thermal Enthalpies -1074.716667 Eh
Sum of electronic and thermal Free Energies -1074.786718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1862 -0.7114 -0.3901 0.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9224 -129.4189 -168.9626 2.2892 -4.0378 -1.8415

Report data Creative Commons License
This HTML file Creative Commons License