WebMO Job Summary

379141: C3H7O(-1) isopropoxide, Optimize + Vib Freq 12 proc + 10 - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C3H7O(1-)
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -193.720072973 Hartree
ZPE 0.092486 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -193.622520 Hartree
Enthalpy -193.621576 Hartree
Free Energy -193.654644 Hartree
Cv 17.569 cal/mol-K
Entropy 69.597 cal/mol-K
Dipole Moment 3.4214 Debye
Server batch (390325)
CPU time 1137.9 sec

Geometry Sequence Energies

Step Energy  
0 -193.699212420  
1 -193.715218297  
2 -193.719161278  
3 -193.719900809  
4 -193.720051995  
5 -193.720071704  
6 -193.720072786  
7 -193.720072973  
8 -193.720072973  
9 -193.720072973  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 9.03063 0.30122939250
b 8.11154 0.27057185008
c 4.86982 0.16243971021

Partial Charges

Atom Symbol Charge
1 C -0.417313  
2 C 0.307049  
3 C -0.417313  
4 H 0.078418  
5 H 0.033048  
6 H 0.071941  
7 O -0.751327  
8 H -0.087908  
9 H 0.078418  
10 H 0.071941  
11 H 0.033048  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 243.2840 0.0189
2 A' 280.2211 1.8962
3 A' 340.3349 4.7444
4 A" 419.2228 8.7371
5 A' 480.7806 3.8651
6 A' 730.3725 6.8175
7 A" 783.8910 28.0910
8 A" 876.6249 0.0346
9 A' 1009.1188 27.2428
10 A" 1090.9462 17.0217
11 A' 1148.3998 21.4591
12 A' 1275.7064 68.3962
13 A" 1340.4054 81.6188
14 A" 1350.1833 9.0640
15 A' 1368.6564 0.4003
16 A' 1416.1855 129.0573
17 A" 1491.9258 1.3090
18 A' 1501.7387 1.7978
19 A" 1506.9278 0.5805
20 A' 1530.9618 13.6356
21 A' 2360.3443 537.4945
22 A" 2931.0330 56.5567
23 A' 2948.8702 189.0261
24 A" 3017.3864 18.2331
25 A' 3028.5771 201.9644
26 A" 3059.7502 86.9586
27 A' 3064.8883 109.0238
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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