Structure for 4-Quinazolone, 2-butyl-3-methyl
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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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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: |
2014-08-02
|
| Contributor(s): |
Sonia Dermer
|
| Computational method: |
B3LYP/6-31G*
|
| Computational software: |
Gaussian 09, Revision D.01
|
| Electronic energy: |
-689.791936406 hartree
|
| Dipole moment: |
2.2592 debye
|
| Rotational constants: |
0.88071 GHz
0.30834 GHz
0.23001 GHz
|