WebMO Job Summary
664018: C9H8O3 endo, 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
9
H
8
O
3
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-573.424859032 Hartree
ZPE
0.156344 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-573.260133 Hartree
Enthalpy
-573.259188 Hartree
Free Energy
-573.302330 Hartree
C
v
34.344 cal/mol-K
Entropy
90.799 cal/mol-K
Dipole Moment
4.8096 Debye
Server
batch (677277)
CPU time
2675.5 sec
Geometry Sequence Energies
Step
Energy
0
-573.414995787
1
-573.423105266
2
-573.424214936
3
-573.424094240
4
-573.424820702
5
-573.424854850
6
-573.424859032
7
-573.424859032
8
-573.424859032
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.43363
0.04782074938
b
1.15216
0.03843192079
c
0.82097
0.02738461152
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
69.2225
0.1043
2
A'
138.6893
5.8121
3
A'
169.7785
1.6085
4
A"
220.3009
1.7369
5
A'
358.6387
5.0759
6
A"
416.0358
0.1211
7
A'
431.3467
6.2810
8
A'
471.7877
1.3291
9
A"
563.1463
0.7375
10
A"
615.1089
18.2942
11
A'
618.7228
0.7964
12
A'
650.7116
13.3082
13
A"
707.7197
1.6347
14
A"
739.5151
7.1708
15
A'
747.3597
31.0920
16
A'
800.4427
5.7856
17
A'
829.2466
7.7720
18
A"
852.2328
4.7809
19
A"
877.2105
0.8302
20
A'
921.9943
2.3161
21
A'
935.4585
1.1835
22
A"
941.8211
100.0204
23
A"
952.6835
19.1468
24
A'
960.3364
0.4684
25
A"
966.0752
85.5097
26
A"
995.4311
0.6283
27
A'
996.2382
0.6712
28
A'
1076.4351
9.7761
29
A"
1104.9601
147.4762
30
A'
1124.1983
4.4722
31
A"
1154.2458
0.3044
32
A'
1159.8422
5.9430
33
A"
1193.4617
0.4424
34
A"
1236.1891
0.8668
35
A'
1246.2951
199.1701
36
A'
1269.3633
0.1527
37
A"
1295.4488
0.4624
38
A"
1302.7999
0.2423
39
A'
1306.7503
11.1102
40
A"
1326.8076
3.7504
41
A'
1343.8124
5.2097
42
A"
1381.2574
9.1040
43
A'
1525.9387
1.9186
44
A'
1654.7352
0.2211
45
A"
1873.1251
515.4343
46
A'
1938.9910
129.4643
47
A'
3065.2486
34.2702
48
A"
3099.0921
3.8240
49
A'
3108.8199
7.8235
50
A'
3129.7018
22.3250
51
A"
3148.0541
33.8452
52
A'
3150.0992
9.6301
53
A"
3221.0261
2.0853
54
A'
3242.9509
6.6197
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS')