GENERAL INFO

Title: gas_sp2_ts_pdph3_c_cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21295
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
-0.3611 -3.0515 -0.0018 3.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2092 -86.5510 -84.3236 0.3689 0.0017 0.0027

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3611 -3.0515 -0.0018 3.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2092 -86.5510 -84.3236 0.3689 0.0017 0.0027

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