GENERAL INFO

Title: gas_sp2_ts_pdpme32_c_transnoulliu_calcall2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21290
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula:
Calculation type: Single point Structure
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0448 3.2825 1.4715 4.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0528 -142.6356 -140.5838 -5.4401 1.2880 -5.2834

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0448 3.2825 1.4715 4.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0528 -142.6356 -140.5838 -5.4401 1.2880 -5.2834

Report data Creative Commons License
This HTML file Creative Commons License