Structure for Creatonotine
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IR frequencies derived from structure calulation
IR frequencies derived from the computation which produced the structure
are shown in the plot below. These data are not adjusted for any expected
biases in the computational method.
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Note: Numeric values for the IR frequencies are
avialable in the SD file.
Additional information about this structure
| Owner: |
Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.
|
| Computation date: |
2014-08-03
|
| Contributor(s): |
Sonia Dermer
|
| Computational method: |
B3LYP/6-31G*
|
| Computational software: |
Gaussian 09, Revision D.01
|
| Electronic energy: |
-902.923561465 hartree
|
| Dipole moment: |
2.7439 debye
|
| Rotational constants: |
0.76370 GHz
0.16698 GHz
0.15760 GHz
|