GENERAL INFO

Title: gas_sp2_ts_pdpph3_c_cis2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21278
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
-1.0649 2.2337 0.0265 2.4747

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9518 -178.3243 -177.3987 5.4601 0.4964 0.2387

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0649 2.2337 0.0265 2.4747

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9518 -178.3242 -177.3987 5.4601 0.4964 0.2387

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