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: -1247.08557695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1832 5.9845 2.8791 12.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.8041 -166.2764 -178.7360 30.2255 0.0570 0.0147

JOB |

Energies

Energy Value Units
SCF Done: -1247.08557464 Eh
Zero-point correction 0.362336 Eh
Thermal correction to Energy 0.391042 Eh
Thermal correction to Enthalpy 0.391986 Eh
Thermal correction to Gibbs Free Energy 0.297808 Eh
Sum of electronic and zero-point Energies -1246.723239 Eh
Sum of electronic and thermal Energies -1246.694532 Eh
Sum of electronic and thermal Enthalpies -1246.693588 Eh
Sum of electronic and thermal Free Energies -1246.787767 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6370 4.7527 -3.4764 12.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.2691 -173.1263 -171.0417 26.0772 -29.4896 -4.7166

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