WebMO Job Summary
41258: C9H8O3 exo 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
-573.426215359 Hartree
ZPE
0.156483 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-573.261370 Hartree
Enthalpy
-573.260426 Hartree
Free Energy
-573.303468 Hartree
C
v
34.335 cal/mol-K
Entropy
90.591 cal/mol-K
Dipole Moment
4.8656 Debye
Server
batch (41940)
CPU time
1603.5 sec
Geometry Sequence Energies
Step
Energy
0
-573.414419905
1
-573.423178554
2
-573.425145455
3
-573.425571895
4
-573.426010108
5
-573.426202242
6
-573.426214265
7
-573.426215359
8
-573.426215359
9
-573.426215359
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.57576
0.05256169586
b
1.02821
0.03429739383
c
0.72216
0.02408866470
Partial Charges
Atom
Symbol
Charge
1
C
-0.145005
2
C
-0.101947
3
C
-0.101947
4
C
-0.145005
5
C
-0.301274
6
H
0.164597
7
H
0.158440
8
C
-0.218615
9
C
-0.218615
10
H
0.185354
11
C
0.620231
12
O
-0.444188
13
C
0.620231
14
O
-0.430521
15
O
-0.430521
16
H
0.185354
17
H
0.157709
18
H
0.144006
19
H
0.144006
20
H
0.157709
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
83.6227
0.0313
2
A'
139.5821
4.6099
3
A'
186.6219
3.5891
4
A"
205.5890
1.1853
5
A'
323.9714
5.4330
6
A'
426.0741
7.1342
7
A"
430.7516
1.2047
8
A'
508.7227
0.9846
9
A"
522.4766
0.5124
10
A'
617.1716
1.0989
11
A"
639.6676
16.6377
12
A'
652.5421
15.6635
13
A"
689.2539
3.1470
14
A'
738.9988
20.2906
15
A"
773.9133
12.8409
16
A'
809.0113
0.2307
17
A"
823.6628
1.0054
18
A'
860.9429
18.1101
19
A'
908.0461
7.6762
20
A'
909.3067
1.6627
21
A"
911.9037
39.4990
22
A"
927.7810
3.9749
23
A"
941.6924
36.5409
24
A"
960.9624
130.6590
25
A'
965.7747
1.6513
26
A"
1007.3435
0.4013
27
A'
1025.0452
4.2304
28
A'
1044.4653
4.1898
29
A"
1100.3056
137.6086
30
A'
1131.4125
0.9772
31
A"
1138.2938
0.2627
32
A'
1173.2511
2.1946
33
A"
1190.8095
0.8562
34
A'
1241.2652
211.0991
35
A'
1261.1509
10.9203
36
A"
1261.8561
0.0083
37
A"
1292.1535
0.4478
38
A"
1300.6878
0.5073
39
A'
1318.5688
6.9448
40
A"
1323.6947
3.0762
41
A'
1330.2816
2.7972
42
A"
1370.0782
5.6118
43
A'
1540.3373
4.7424
44
A'
1653.2466
0.9017
45
A"
1871.8421
542.6113
46
A'
1937.6924
148.2780
47
A'
3076.2531
23.6702
48
A"
3118.5125
3.4515
49
A'
3126.2959
7.3719
50
A'
3141.4875
17.1632
51
A"
3148.8111
25.2787
52
A'
3150.9639
4.7520
53
A"
3215.5658
4.2928
54
A'
3238.4086
13.5022
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.)