GENERAL INFO

Title: P7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195235
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
4.5984 -2.3093 0.4996 5.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.6116 -233.0867 -201.6197 -26.8665 4.2031 6.0943

JOB |

Energies


Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5984 -2.3093 0.4996 5.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.6116 -233.0867 -201.6197 -26.8664 4.2031 6.0943

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