WebMO Job Summary
199585: C9H6O2 syn 3-phenyl-2-propynoic acid, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
9
H
6
O
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-497.12368496 Hartree
ZPE
0.124832 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-496.989493 Hartree
Enthalpy
-496.988549 Hartree
Free Energy
-497.035393 Hartree
C
v
34.347 cal/mol-K
Entropy
98.592 cal/mol-K
Dipole Moment
3.1743 Debye
Server
class (200639)
CPU time
4326.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-497.122415218
1
-497.123353878
2
-497.123107787
3
-497.123645247
4
-497.123684960
5
-497.123684960
6
-497.123684960
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.87601
0.12928977686
b
0.44485
0.01483859877
c
0.39905
0.01331087522
Partial Charges
Atom
Symbol
Charge
1
C
-0.061623
2
C
-0.067368
3
C
-0.471781
4
C
0.710755
5
C
-0.459366
6
C
-0.070238
7
H
0.093757
8
H
0.109622
9
C
-0.188731
10
C
0.159203
11
C
0.472428
12
O
-0.438229
13
O
-0.375984
14
H
0.294256
15
H
0.107011
16
H
0.093261
17
H
0.093028
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
31.2936
1.3273
2
A
60.0174
1.1659
3
A
69.6672
0.9096
4
A
183.8843
1.7620
5
A
194.7552
0.5719
6
A
306.6012
0.5714
7
A
395.9066
0.0266
8
A
409.9486
0.0085
9
A
511.8417
0.8510
10
A
560.5479
54.3794
11
A
569.8125
52.3509
12
A
588.2283
41.0987
13
A
612.5891
6.1218
14
A
640.4308
0.1340
15
A
701.2076
38.3034
16
A
722.3305
18.1363
17
A
767.2563
51.0186
18
A
778.9453
31.6565
19
A
854.7787
0.0010
20
A
908.9105
6.8006
21
A
943.1929
3.2786
22
A
984.6006
0.0006
23
A
1004.8414
0.0452
24
A
1018.1573
2.5298
25
A
1048.3193
3.1644
26
A
1102.5705
4.1822
27
A
1147.5410
571.3354
28
A
1186.7498
0.2499
29
A
1203.9133
2.6040
30
A
1264.3397
21.6790
31
A
1310.5758
1.0962
32
A
1358.3311
1.7903
33
A
1373.4345
163.6358
34
A
1477.9703
6.5182
35
A
1528.2859
17.3297
36
A
1607.3948
0.8523
37
A
1636.6933
3.3969
38
A
1762.9683
532.1148
39
A
2300.8802
414.3447
40
A
3167.0840
0.0977
41
A
3176.4046
4.2304
42
A
3185.0561
10.6262
43
A
3193.2323
9.3196
44
A
3196.6128
4.9368
45
A
3746.7262
123.9159
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE