WebMO Job Summary

385764: H2Cl2 HCl dimer Cs, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry Cl2H2
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -921.673389311 Hartree
ZPE 0.014852 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -921.653280 Hartree
Enthalpy -921.652336 Hartree
Free Energy -921.686847 Hartree
Cv 13.298 cal/mol-K
Entropy 72.635 cal/mol-K
Dipole Moment 2.1184 Debye
Server class (387347)
CPU time 433.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -921.342623464  
1 -921.538239452  
2 -921.662620097  
3 -921.669319948  
4 -921.670080735  
5 -921.671836726  
6 -921.672871926  
7 -921.673144887  
8 -921.673325812  
9 -921.673336399  
10 -921.673343999  
11 -921.673352521  
12 -921.673363772  
13 -921.673379065  
14 -921.673383812  
15 -921.673386825  
16 -921.673388635  
17 -921.673389035  
18 -921.673389228  
19 -921.673389311  
20 -921.673389311  
21 -921.673389311  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 310.83094 10.36820412607
b 1.89359 0.06316336350
c 1.88212 0.06278076549

Partial Charges

Atom Symbol Charge
1 H 0.229209  
2 Cl -0.234025  
3 Cl -0.197501  
4 H 0.202317  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A' 64.4728 0.1187
2 A' 114.5203 50.2779
3 A" 223.9212 36.7112
4 A' 326.6650 23.1685
5 A' 2865.1066 252.9547
6 A' 2924.6771 50.6096
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1.