WebMO Job Summary
41261: C9H8O3 endo product, 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
-573.42485824 Hartree
ZPE
0.156358 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-573.260122 Hartree
Enthalpy
-573.259178 Hartree
Free Energy
-573.302287 Hartree
C
v
34.349 cal/mol-K
Entropy
90.731 cal/mol-K
Dipole Moment
4.8073 Debye
Server
batch (41943)
CPU time
1644.2 sec
Geometry Sequence Energies
Step
Energy
0
-573.414938292
1
-573.423080151
2
-573.424337371
3
-573.424537703
4
-573.424469742
5
-573.424845969
6
-573.424857315
7
-573.424858240
8
-573.424858240
9
-573.424858240
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.43383
0.04782742066
b
1.15208
0.03842925228
c
0.82098
0.02738494509
Partial Charges
Atom
Symbol
Charge
1
C
-0.129646
2
C
-0.121068
3
C
-0.121068
4
C
-0.129646
5
C
-0.267062
6
H
0.161080
7
H
0.139895
8
C
-0.231607
9
C
-0.231607
10
C
0.629136
11
O
-0.444421
12
C
0.629136
13
O
-0.432092
14
O
-0.432092
15
H
0.185621
16
H
0.185621
17
H
0.148997
18
H
0.155913
19
H
0.155913
20
H
0.148997
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
71.1980
0.1095
2
A'
139.3453
5.9235
3
A'
170.4409
1.5113
4
A"
220.3317
1.7527
5
A'
358.3553
5.0532
6
A"
416.3603
0.1292
7
A'
431.6648
6.2763
8
A'
471.1322
1.3384
9
A"
563.4522
0.6957
10
A"
615.1693
18.2777
11
A'
618.8351
0.7819
12
A'
650.7907
13.6164
13
A"
707.5335
1.6639
14
A"
739.2955
7.0448
15
A'
746.3676
31.0876
16
A'
800.5688
5.6564
17
A'
828.4289
7.5757
18
A"
852.3355
4.7417
19
A"
877.0000
0.8685
20
A'
921.6193
2.2638
21
A'
935.5115
1.1845
22
A"
941.4752
92.2087
23
A"
951.6167
22.7831
24
A'
960.3803
0.4690
25
A"
966.0494
88.1032
26
A"
995.2488
0.6441
27
A'
995.7462
0.6637
28
A'
1075.9873
9.9611
29
A"
1105.2100
149.2091
30
A'
1123.7746
4.3923
31
A"
1154.1822
0.3355
32
A'
1159.3993
5.8420
33
A"
1192.7038
0.4335
34
A"
1236.0870
0.7298
35
A'
1246.5779
199.4269
36
A'
1269.6208
0.2100
37
A"
1295.3334
0.4655
38
A"
1302.3266
0.2203
39
A'
1306.5347
11.0567
40
A"
1327.3655
3.6550
41
A'
1343.2955
5.1918
42
A"
1381.3398
9.0713
43
A'
1525.0359
1.8966
44
A'
1654.8421
0.2200
45
A"
1873.1468
515.2070
46
A'
1939.1203
129.5186
47
A'
3066.5568
34.3388
48
A"
3100.7782
3.7953
49
A'
3110.6520
7.6967
50
A'
3130.5889
22.4109
51
A"
3149.1040
33.9206
52
A'
3151.1545
9.6009
53
A"
3222.1934
2.1021
54
A'
3244.0827
6.6250
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA