WebMO Job Summary
537438: Cation A C1 C8H9O(+1), Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
8
H
9
O(1+)
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-385.22748018 Hartree
ZPE
0.151617 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-385.067616 Hartree
Enthalpy
-385.066672 Hartree
Free Energy
-385.109167 Hartree
C
v
30.374 cal/mol-K
Entropy
89.439 cal/mol-K
Dipole Moment
3.1828 Debye
Server
batch (550491)
CPU time
3022.2 sec
Geometry Sequence Energies
Step
Energy
0
-385.226459077
1
-385.226716532
2
-385.226739434
3
-385.226942840
4
-385.227088896
5
-385.226857707
6
-385.206761644
7
-385.227378960
8
-385.227451013
9
-385.227476942
10
-385.227479925
11
-385.227480180
12
-385.227480180
13
-385.227480180
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.93246
0.16452915570
b
0.90649
0.03023725167
c
0.76954
0.02566909138
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
86.6015
1.1826
2
A
102.9288
1.1884
3
A
147.6462
1.2555
4
A
167.0740
9.5562
5
A
285.4126
6.1321
6
A
356.2220
12.8456
7
A
404.0657
0.2792
8
A
421.4829
0.3523
9
A
468.5042
6.8762
10
A
619.5879
1.6767
11
A
644.3139
1.7334
12
A
670.4632
32.0450
13
A
785.4622
34.4653
14
A
853.3259
0.0459
15
A
869.7314
22.1447
16
A
952.9744
88.4255
17
A
976.0187
0.0770
18
A
1003.8658
0.1325
19
A
1010.5772
8.5135
20
A
1029.8080
3.3482
21
A
1042.3292
0.0138
22
A
1042.4475
0.1055
23
A
1130.5704
5.7070
24
A
1178.1125
0.2981
25
A
1186.8645
27.4387
26
A
1209.6243
3.4934
27
A
1217.5033
43.2306
28
A
1297.5822
35.8809
29
A
1373.6138
25.7130
30
A
1402.1146
177.9956
31
A
1410.1978
174.6895
32
A
1476.8479
84.1657
33
A
1491.1476
11.7520
34
A
1497.0093
39.9709
35
A
1520.2245
51.5624
36
A
1537.2773
9.4722
37
A
1608.6931
70.8400
38
A
1639.2865
629.5859
39
A
1656.7627
123.6437
40
A
3092.7933
5.7447
41
A
3150.0314
1.8821
42
A
3197.9777
1.9646
43
A
3206.3934
0.1886
44
A
3210.5344
0.0201
45
A
3216.7959
0.0261
46
A
3227.7371
0.2508
47
A
3235.7901
0.0540
48
A
3239.7339
0.4772
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR