CCL:G: vibrational frequency output of GO3W
- From: "Abrash, Samuel"
<sabrash^^^richmond.edu>
- Subject: CCL:G: vibrational frequency output of GO3W
- Date: Mon, 4 Sep 2006 08:32:50 -0400
Sent to CCL by: "Abrash, Samuel" [sabrash%richmond.edu]
What Errol was saying (below) is that by animating the vibration, you
can see with your eyes which motions are dominant, and can therefore
assign them as C-H stretch, scissor etc.
Samuel A. Abrash
Department of Chemistry
University of Richmond
Richmond, VA 23173
Phone: 804-289-8248
Fax: 804-287-1897
E-mail: sabrash#%#richmond.edu
Web-page: http://oncampus.richmond.edu/~sabrash
"The time it takes to do a scientific project is given by the equation t
= 2a + b, where a is the original estimate of the length of the project,
2 is a correction factor, and b is a number large compared to 2a."
-----Original Message-----
> From: owner-chemistry#%#ccl.net [mailto:owner-chemistry#%#ccl.net]
Sent: Sunday, September 03, 2006 12:26 PM
To: Abrash, Samuel
Subject: CCL:G: vibrational frequency output of GO3W
Sent to CCL by: "neeraj misra" [misraneeraj[-]gmail.com]
------=_Part_44335_29083124.1157296455377
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Content-Transfer-Encoding: 7bit
Content-Disposition: inline
Thanks for the reply! Actually it is not that I want to animate the
vibrations, instead I wish to write the different modes corresponding to
a
particular frequency.How to identify the modes for example whether it is
a
C=O stretch or C-C stretch etc.Any help would be a big help.
Thanks in advance
On 9/3/06, errol lewars elewars^-^trentu.ca <owner-chemistry(a)ccl.net>
wrote:
>
> Sent to CCL by: errol lewars [elewars!=!trentu.ca]
> 2006 Sept 3
>
> Hello,
>
> If what you mean is that you want to see what kind of atomic motion
each
> vibrational frequency corresponds to (stretch, bend, torsional, or
some
> combination of these), then you should use a program that can animate
> the vibrations, such as GaussView; there are also free programs that
can
> do this. You may be able to puzzle out the motions from the "direction
> vectors" (Cartesian components of the atomic motions) that Gaussian
> prints out, but this is much less satisfactory.
>
> E. Lewars
> ====
>
>
> neeraj misra misraneeraj/./gmail.com wrote:
>
> >Sent to CCL by: "neeraj misra" [misraneeraj#,#gmail.com]
> >Dear ccl'ers, I would be grateful if someone of you could advise me
how
> to pick up the assignments (potential energy distributions) in the
> vibrational analysis output of a gaussian 03 W run.I have done the
> vibrational analysis but how to know that which mode (i.e stretch,
angle
> bend, wag, torsion) is having significant contribution at a particular
> frequency.Anyone who can explain with a gaussian vibrational freq
example
> would be a big help.I realise its a trivial question but it does
matter to
> someone like me who has just started in this.
> > thanks in advance
> > neeeraj>
>
>
>
--
Neeraj Misra PhD
Assoc.Prof in Physics
Lucknow University 226007
Phone 0522-2740410 (O)
0522-2335914 (R)
------=_Part_44335_29083124.1157296455377
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: 7bit
Content-Disposition: inline
<div>Thanks for the reply! Actually it is not that I want to animate the
vibrations, instead I wish to write the different modes corresponding to
a particular frequency.How to identify the modes for example whether it
is a C=O stretch or C-C stretch
etc.Any help would be a big help.</div>
<div> &
nbsp; Thanks in
advance<br><br> </div>
<div><span class="gmail_quote">On 9/3/06, <b
class="gmail_sendername">errol lewars elewars^-^trentu.ca</b>
<<a
href="mailto:owner-chemistry(a)ccl.net">owner-chemistry(a)ccl.net</a>>
; wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex;
MARGIN: 0px
0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Sent to CCL by: errol lewars
[elewars!=!trentu.ca]<br>2006 Sept
3<br><br>Hello,<br><br>If what you
mean is that you want to see what kind of atomic motion each
<br>vibrational frequency corresponds to (stretch, bend, torsional, or
some<br>combination of these), then you should use a program that can
animate<br>the vibrations, such as GaussView; there are also free
programs that can
<br>do this. You may be able to puzzle out the motions from the
"direction<br>vectors" (Cartesian components of the
atomic
motions) that Gaussian<br>prints out, but this is much less
satisfactory.<br><br>E. Lewars
<br>====<br><br><br>neeraj misra misraneeraj/./gmail.com
wrote:<br><br>>Sent to CCL by:
"neeraj misra"
[misraneeraj#,#gmail.com]<br>>Dear ccl'ers, I would be grateful if
someone of you could advise me how to pick up the assignments (potential
energy distributions) in the vibrational analysis output of a gaussian
03 W
run.I have done the vibrational analysis but how to know that which mode
(i.e stretch, angle bend, wag, torsion) is having significant
contribution at a particular frequency.Anyone who can explain with a
gaussian vibrational freq example would be a big
help.I realise its a trivial question but it does matter to someone like
me who has just started in
this.<br>>  
;  
;
thanks in
advance<br>> &nb
sp; &nb
sp; &nb
sp; &nb
sp; neeeraj>
<br>><br>><br>><br>><br><br><br><br<br<br<br<br><br>E-mail
to subscribers: <a
href="mailto:CHEMISTRY(a)ccl.net">CHEMISTRY(a)ccl.net</a> or
use:<br> <a
href="http://www.ccl.net/cgi-bin/ccl/send_ccl_message";>http://www.ccl.ne
t/cgi-bin/ccl/send_ccl_message
</a><br><br>E-mail to administrators: <a
href="mailto:CHEMISTRY-REQUEST(a)ccl.net">CHEMISTRY-REQUEST(a)ccl.net</a
> or use<br> <a
href="http://www.ccl.net/cgi-bin/ccl/send_ccl_message";>http://www.ccl.ne
t/cgi-bin/ccl/send_ccl_message
</a><br><br>Subscribe/Unsubscribe:<br>
<a
href="http://www.ccl.net/chemistry/sub_unsub.shtml";>http://www.ccl.net/c
hemistry/sub_unsub.shtml</a><br><br>Before posting, check wait
time at:
<a href="http://www.ccl.net";>http://www.ccl.net
</a><br><br>Job: <a
href="http://www.ccl.net/jobs";>http://www.ccl.net/jobs</a><br>Conference
s: <a
href="http://server.ccl.net/chemistry/announcements/conferences/";>http:/
/server.ccl.net/chemistry/announcements/conferences/
</a><br><br>Search Messages: <a
href="http://www.ccl.net/htdig";>http://www.ccl.net/htdig</a>
(login: ccl, Password:
search)<br><br<br> <a
href="http://www.ccl.net/spammers.txt";</a><br><br>RTFI:
<a
href="http://www.ccl.net/chemistry/aboutccl/instructions/";>http://www.cc
l.net/chemistry/aboutccl/instructions/</a><br><br<br><br><br><br></block
quote></div><br><br clear="all"><br>--
<br>Neeraj Misra
PhD<br>Assoc.Prof in Physics<br>Lucknow University
226007<br>Phone
0522-2740410
(O)<br> 0522-
2335914 (R)
------=_Part_44335_29083124.1157296455377--http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt