GENERAL INFO

Title: Y10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195121
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 = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0991 3.8839 -2.0195 5.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9917 -208.3582 -185.8063 10.2724 13.8465 4.9464

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0991 3.8839 -2.0195 5.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9917 -208.3582 -185.8063 10.2724 13.8465 4.9464

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