ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -732.060496547 Eh
Zero-point correction 0.018796 Eh
Thermal correction to Energy 0.028431 Eh
Thermal correction to Enthalpy 0.029375 Eh
Thermal correction to Gibbs Free Energy -0.017167 Eh
Sum of electronic and zero-point Energies -732.041700 Eh
Sum of electronic and thermal Energies -732.032066 Eh
Sum of electronic and thermal Enthalpies -732.031122 Eh
Sum of electronic and thermal Free Energies -732.077664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0456 0.0016 0.0010 5.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5239 -75.1490 -75.1271 -0.0007 0.0025 0.0001

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