WebMO Job Summary

110097: Cl3I, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/gen OPT FREQ
Stoichiometry Cl3I
Symmetry C2V
RB3LYP Energy -8300.15555318 Hartree
ZPE 0.002866 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -8300.146492 Hartree
Enthalpy -8300.145548 Hartree
Free Energy -8300.185324 Hartree
Cv 16.770 cal/mol-K
Entropy 83.717 cal/mol-K
Dipole Moment 0.6579 Debye
Server batch (112162)
CPU time 248.4 sec

Geometry Sequence Energies

Step Energy  
0 -8300.13541912  
1 -8300.15203196  
2 -8300.15552187  
3 -8300.15554976  
4 -8300.15555318  
5 -8300.15555318  
6 -8300.15555318  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.98063 0.09942311491
b 1.13947 0.03800862796
c 0.82433 0.02749668906

Partial Charges

Atom Symbol Charge
1 I 0.750594  
2 Cl -0.092221  
3 Cl -0.329187  
4 Cl -0.329187  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A1 94.8416 5.5400
2 B1 112.4873 6.1478
3 B2 149.1240 1.1768
4 A1 263.2738 3.7534
5 B2 303.9418 206.9833
6 A1 334.5209 16.2443
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE