GENERAL INFO

Title: water_sp2_ts_pdpph32_c_trans_fromDMF_freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21216
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:

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2728 6.2389 3.5253 7.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.7415 -299.4304 -273.8579 -2.0834 -3.9947 -11.7542

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