Structure for Proflavine
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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: |
2013-06-20
|
Contributor(s): |
Michael Liou
|
Computational method: |
B3LYP/6-31G*
|
Computational software: |
Gaussian 09, Revision D.01
|
Electronic energy: |
-666.281201544 hartree
|
Dipole moment: |
0.8240 debye
|
Rotational constants: |
1.71123 GHz
0.28018 GHz
0.24086 GHz
|