GENERAL INFO

Title: R7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195108
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 = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9227 1.5235 2.8889 3.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3214 -150.8570 -160.8991 -6.8034 10.3528 6.8958

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9227 1.5235 2.8889 3.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3214 -150.8570 -160.8991 -6.8034 10.3527 6.8958

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