WebMO Job Summary

134128: CCl3Br, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry CBrCl3
Symmetry C3V
Basis 6-31G(d)
RB3LYP Energy -3990.36406492 Hartree
ZPE 0.008710 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3990.349433 Hartree
Enthalpy -3990.348489 Hartree
Free Energy -3990.386363 Hartree
Cv 18.560 cal/mol-K
Entropy 79.712 cal/mol-K
Dipole Moment 0.1909 Debye
Server class (135066)
CPU time 56.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3990.36144347  
1 -3990.36402987  
2 -3990.36406173  
3 -3990.36406492  
4 -3990.36406492  
5 -3990.36406492  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.68634 0.05625024763
b 1.13122 0.03773343758
c 1.13122 0.03773343758

Partial Charges

Atom Symbol Charge
1 C -0.303103  
2 Br 0.026179  
3 Cl 0.092308  
4 Cl 0.092308  
5 Cl 0.092308  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 E 184.37 (192.0507) 0.0039
2 E 184.37 (192.0510) 0.0039
3 A1 235.62 (245.4421) 0.3580
4 E 284.31 (296.1525) 0.1387
5 E 284.31 (296.1566) 0.1388
6 A1 400.60 (417.2966) 0.2802
7 A1 665.99 (693.7351) 179.9171
8 E 715.39 (745.1946) 180.4751
9 E 715.41 (745.2159) 180.4810
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967