WebMO Job Summary
610388: C10H10O3, 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
10
H
10
O
3
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-612.758309719 Hartree
ZPE
0.186229 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-612.562633 Hartree
Enthalpy
-612.561689 Hartree
Free Energy
-612.607142 Hartree
C
v
38.729 cal/mol-K
Entropy
95.665 cal/mol-K
Dipole Moment
5.0199 Debye
Server
default (2765453)
CPU time
2877.1 sec
Geometry Sequence Energies
Step
Energy
0
-612.749839412
1
-612.756974178
2
-612.757479550
3
-612.757903580
4
-612.758272254
5
-612.758306440
6
-612.758309719
7
-612.758309719
8
-612.758309719
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.28425
0.04283796893
b
0.89364
0.02980862180
c
0.66246
0.02209728705
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
57.9388
0.1892
2
A'
141.5786
5.7316
3
A'
158.8615
1.2313
4
A"
185.9220
0.9017
5
A"
240.4060
1.2612
6
A'
318.0313
3.7650
7
A'
377.1541
1.1983
8
A"
384.4791
0.7269
9
A'
438.6786
9.7712
10
A"
522.8557
0.4388
11
A"
592.4772
11.8343
12
A'
596.7223
5.0408
13
A'
624.4675
0.6616
14
A"
635.0263
2.5659
15
A"
669.3405
0.0409
16
A'
694.2945
16.8603
17
A'
741.7344
21.3523
18
A"
786.5289
12.7894
19
A'
810.5666
1.8424
20
A'
845.3919
2.2925
21
A'
859.6724
11.6480
22
A"
876.0529
5.4910
23
A'
920.9272
0.4935
24
A"
926.7517
39.7775
25
A'
961.8779
0.5229
26
A"
973.1088
109.8656
27
A"
974.0259
33.9397
28
A"
1004.8362
13.9369
29
A"
1024.3179
3.0139
30
A'
1053.3103
1.6656
31
A'
1070.3871
2.1547
32
A"
1105.3997
67.7759
33
A"
1113.6112
79.7448
34
A'
1151.8648
0.0077
35
A'
1176.8329
2.0185
36
A'
1211.2661
7.2141
37
A'
1243.3070
15.0646
38
A'
1250.3596
212.2385
39
A"
1264.9780
0.1941
40
A"
1273.3601
3.8551
41
A"
1289.2613
0.7831
42
A'
1294.7340
8.9159
43
A"
1334.2543
5.1286
44
A"
1347.0620
0.3646
45
A"
1356.8093
0.1673
46
A'
1369.6986
1.3051
47
A'
1400.1243
1.8424
48
A"
1415.6741
1.4194
49
A"
1518.0361
0.9481
50
A'
1536.9989
2.3522
51
A'
1691.8123
0.2247
52
A"
1870.7311
503.0736
53
A'
1939.6926
130.3241
54
A"
3049.8394
22.4955
55
A'
3062.8329
45.4645
56
A"
3071.0209
6.4486
57
A'
3083.0518
11.5896
58
A"
3096.2651
0.9235
59
A'
3114.3450
35.3570
60
A"
3115.3772
37.2246
61
A'
3117.8061
8.5969
62
A"
3195.1522
3.3255
63
A'
3215.8329
15.1101
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980