GENERAL INFO

Title: 6b_ACN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199658
Program: Gaussian 09 AM64L-G09RevD.01
Author: Laconsay, Croix
Formula:
Calculation type: Single point Structure
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5755 1.6518 2.0314 3.6727

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9090 -154.5921 -169.9604 -9.3021 3.1690 -0.3293

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3906 1.7296 2.1429 3.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6924 -153.4648 -170.0657 -8.8143 3.2471 -0.2654

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