GENERAL INFO

Title: gas_sp2_ts_pdpf32_c_trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21302
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
-2.5540 0.2913 1.1659 2.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6221 -140.7607 -127.3684 -1.2254 -3.4007 -2.8912

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5540 0.2913 1.1659 2.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6221 -140.7607 -127.3684 -1.2254 -3.4007 -2.8912

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