GENERAL INFO

Title: Y9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195122
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 = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2013 3.0453 -1.2857 6.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3646 -91.6235 -113.9649 11.0701 3.9512 -3.2655

JOB |

Energies


Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2013 3.0453 -1.2857 6.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3646 -91.6235 -113.9649 11.0700 3.9512 -3.2655

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