GENERAL INFO

Title: IP1-cuacac
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195133
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kojasoy, Volga
Formula:
Calculation type: Single point Structure
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.7541

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2399 6.9489 1.2898 12.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7350 -231.7856 -203.1454 16.1462 -1.7750 -1.3274

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.7541

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2399 6.9489 1.2898 12.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7350 -231.7856 -203.1455 16.1461 -1.7749 -1.3274

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