GENERAL INFO

Title: gas_sp2_ts_pdph3_c_trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21294
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
-0.9578 -3.3021 0.0018 3.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4731 -91.8949 -83.8902 0.2244 -0.0045 -0.0075

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9578 -3.3021 0.0018 3.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4731 -91.8949 -83.8902 0.2244 -0.0045 -0.0075

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