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ÔÚһƪÎÄÕ¡¶Vibrational Analysis in Gaussian¡·ÖÐ˵µ½¡°The purpose of this document is to describe how Gaussian calculates the reduced mass, frequencies, force constants, and normal coordinates which are printed out at the end of a frequency calculation.¡±´ÓÕâ¾ä»°¿´normal coordinatesÓ¦¸ÃÔÚ¼ÆËãÆµÂʵÄʱºò´òÓ¡³öÀ´Á˰¡£¬¿ÉÊDz»ÖªµÀÄĵط½¸øµÄÊÇnormal coordinates£¿ÒÔH2oΪÀý£¬¼ÆËãÆµÂÊʱµÄ²¿·ÖÊä³öΪ£º
(Enter /home/gau03/g03/l716.exe)
Dipole        =-3.44478646D-17-3.96506834D-17-6.72452773D-01
Polarizability= 4.00613449D-02 3.18281559D-16 5.50808430D+00
                 1.58802971D-16 1.97181875D-16 2.56587227D+00
HyperPolar    =-3.59200065D-17-6.27316867D-18-2.96845704D-16
                -1.10949459D-14 7.62420726D-02-3.00230546D-16
                -7.01237208D+00-1.56024452D-16 2.91713493D-15
                -4.11420102D+00
Full mass-weighted force constant matrix:
Low frequencies ---   -6.0514   -1.0843   -0.0019   -0.0012   -0.0009    4.5788
Low frequencies --- 2170.0372 4140.0019 4391.0737
Diagonal vibrational polarizability:
        0.0000000       0.0418305       0.1108974
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:£¨ÕâÀïÒ²ÏÔʾnormal coordinates£¬µ«ÊDz»ÖªµÀÔõô¿´£¬ÎÒÔõôÕÒ²»µ½°¡£¿
                     1                      2                      3
                    A1                     A1                     B2
Frequencies --  2170.0372              4140.0019              4391.0737
Red. masses --     1.0785                 1.0491                 1.0774
Frc consts  --     2.9923                10.5941                12.2392
IR Inten    --     7.2379                44.2862                29.9710
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tiancj(½ð±Ò+5): 2010-08-01 23:21:52
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tiancj(½ð±Ò+5): 2010-08-01 16:21:00
zhou2009(½ð±Ò+3): 2010-09-23 16:43:18
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2Â¥2010-08-01 16:04:47
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tiancj

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ÒýÓûØÌû:
Originally posted by sobereva at 2010-08-01 16:04:47:
Atom AN      X      Y      Z        X      Y      Z        X      Y      Z
   1   1     0.00   0.45   0.54     0.00  -0.57   0.42     0.00   0.54  -0.45
   2   1     0.00  -0.45   0.54     0.00   ...

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3Â¥2010-08-01 16:26:12
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tiancj

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ÒýÓûØÌû:
Originally posted by sobereva at 2010-08-01 17:01:37:
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5Â¥2010-08-01 23:34:49
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