GENERAL INFO

Title: gas_sp2_ts_pdpf3_c_cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21307
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
-1.8709 1.6317 0.0000 2.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5437 -97.4951 -97.1914 -6.6407 0.0009 0.0001

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8709 1.6317 0.0000 2.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5437 -97.4951 -97.1914 -6.6407 0.0009 0.0001

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