GENERAL INFO

Title: RP1-cuacac
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195128
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 = 0.7689

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7671 8.8809 5.7683 12.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3759 -204.8608 -211.8874 5.0945 -7.6602 -24.7731

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.7689

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7671 8.8809 5.7683 12.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3759 -204.8608 -211.8874 5.0945 -7.6602 -24.7731

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