WebMO Job Summary
664019: C9H8O3 exo, 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
-573.426248162 Hartree
ZPE
0.156494 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-573.261404 Hartree
Enthalpy
-573.260460 Hartree
Free Energy
-573.303448 Hartree
C
v
34.328 cal/mol-K
Entropy
90.476 cal/mol-K
Dipole Moment
4.8677 Debye
Server
batch (677278)
CPU time
2656.1 sec
Geometry Sequence Energies
Step
Energy
0
-573.414584426
1
-573.423329594
2
-573.425211775
3
-573.425572900
4
-573.426142788
5
-573.426238441
6
-573.426248162
7
-573.426248162
8
-573.426248162
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.57524
0.05254435053
b
1.02853
0.03430806788
c
0.72221
0.02409033252
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
86.9547
0.0274
2
A'
140.3798
4.6281
3
A'
187.7986
3.5558
4
A"
207.4823
1.1873
5
A'
324.1688
5.4459
6
A'
425.7362
7.1062
7
A"
431.0719
1.2274
8
A'
507.4531
0.9632
9
A"
522.3230
0.5764
10
A'
616.5830
1.1254
11
A"
639.9841
16.9360
12
A'
652.8903
15.8794
13
A"
689.3607
3.1051
14
A'
738.4550
20.1700
15
A"
774.1546
12.9182
16
A'
809.0952
0.2359
17
A"
824.0008
0.9894
18
A'
860.9929
17.8552
19
A'
908.3475
8.5055
20
A'
911.1503
0.9574
21
A"
912.8159
44.5909
22
A"
927.6668
4.1362
23
A"
941.0148
38.4329
24
A"
960.0310
125.3224
25
A'
965.2789
1.6745
26
A"
1008.7938
0.4504
27
A'
1025.0746
4.3204
28
A'
1043.1440
4.2820
29
A"
1099.3741
135.9902
30
A'
1131.3695
0.9745
31
A"
1138.2448
0.1521
32
A'
1172.7951
2.1134
33
A"
1192.6267
0.8815
34
A'
1240.7742
210.8409
35
A'
1261.1578
10.9142
36
A"
1261.8472
0.0074
37
A"
1291.7047
0.4038
38
A"
1301.0599
0.5415
39
A'
1318.6229
7.1031
40
A"
1323.9768
3.0482
41
A'
1331.2507
2.5537
42
A"
1370.7713
5.6490
43
A'
1537.9012
4.7202
44
A'
1653.0664
0.8966
45
A"
1871.4923
542.5827
46
A'
1937.2523
148.5715
47
A'
3075.8597
23.6286
48
A"
3118.8497
3.4220
49
A'
3126.5997
7.3575
50
A'
3140.7702
17.3271
51
A"
3148.6324
25.2115
52
A'
3150.7807
4.5897
53
A"
3215.5437
4.2551
54
A'
3238.3522
13.4582
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU