WebMO Job Summary
379181: C3H6O2 propionic acid, Optimize + Vib Freq 12 proc + 10 - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
3
H
6
O
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-268.396626615 Hartree
ZPE
0.090916 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-268.299963 Hartree
Enthalpy
-268.299019 Hartree
Free Energy
-268.335263 Hartree
C
v
18.993 cal/mol-K
Entropy
76.282 cal/mol-K
Dipole Moment
1.4527 Debye
Server
batch (390365)
CPU time
227.1 sec
Geometry Sequence Energies
Step
Energy
0
-268.359793424
1
-268.391321957
2
-268.396384087
3
-268.396609091
4
-268.396626090
5
-268.396626615
6
-268.396626615
7
-268.396626615
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.10087
0.33692875623
b
3.79421
0.12656122256
c
2.85488
0.09522854641
Partial Charges
Atom
Symbol
Charge
1
C
-0.344372
2
C
-0.435974
3
H
0.144667
4
H
0.163863
5
H
0.163863
6
C
0.575287
7
O
-0.568933
8
H
0.407583
9
O
-0.459577
10
H
0.176797
11
H
0.176797
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
37.8915
0.0044
2
A"
212.9451
0.0080
3
A'
252.5303
2.7851
4
A'
465.5754
20.6992
5
A"
520.7825
20.1528
6
A'
612.8355
20.6110
7
A"
676.8357
98.0167
8
A"
819.9031
19.6810
9
A'
820.6637
10.8601
10
A'
1018.9043
1.2532
11
A'
1095.4749
57.9688
12
A"
1122.3392
0.4354
13
A'
1184.5737
245.3711
14
A"
1294.9881
0.0398
15
A'
1326.7714
2.3518
16
A'
1426.5547
47.6359
17
A'
1447.2741
2.8354
18
A'
1491.7757
11.9742
19
A"
1525.4913
5.6435
20
A'
1530.7990
9.6463
21
A'
1849.6574
251.5567
22
A'
3054.0212
12.9034
23
A'
3067.9339
19.6161
24
A"
3083.3040
5.9194
25
A'
3136.7446
23.8362
26
A"
3143.1290
23.4930
27
A'
3687.8831
41.1940
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SACRED COWS MAKE GREAT HAMBURGERS -- ROBERT REISNER