WebMO Job Summary
262014: C8H8O3 vanillin 7 C1, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
8
H
8
O
3
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-535.480506623 Hartree
ZPE
0.145329 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-535.324744 Hartree
Enthalpy
-535.323800 Hartree
Free Energy
-535.371646 Hartree
C
v
38.087 cal/mol-K
Entropy
100.702 cal/mol-K
Dipole Moment
4.1386 Debye
Server
class (262959)
CPU time
28888.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-535.479097154
1
-535.479726276
2
-535.479071449
3
-535.479862916
4
-535.480001682
5
-535.480044563
6
-535.480300077
7
-535.480410632
8
-535.480469941
9
-535.480476966
10
-535.480481353
11
-535.480483350
12
-535.480484893
13
-535.480487321
14
-535.480487814
15
-535.480488110
16
-535.480488268
17
-535.480490107
18
-535.477594394
19
-535.474056241
20
-535.472272651
21
-535.476671950
22
-535.479096073
23
-535.480490111
24
-535.478841309
25
-535.457153572
26
-535.457258964
27
-535.480490137
28
-535.466510566
29
-535.477518485
30
-535.480490147
31
-535.478739803
32
-535.480248131
33
-535.480490962
34
-535.479138248
35
-535.479182677
36
-535.480492057
37
-535.480496704
38
-535.480500229
39
-535.480501855
40
-535.480505750
41
-535.480506577
42
-535.480506620
43
-535.480506626
44
-535.480506623
45
-535.480506623
46
-535.480506623
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.75565
0.09191858989
b
0.65079
0.02170801775
c
0.54093
0.01804348260
Partial Charges
Atom
Symbol
Charge
1
C
-0.163740
2
O
-0.418901
3
C
0.359877
4
C
0.171986
5
C
-0.700576
6
C
0.698302
7
C
-0.196027
8
C
-0.063716
9
H
0.102560
10
H
0.120741
11
C
0.120321
12
O
-0.407699
13
H
0.074818
14
H
0.077950
15
O
-0.449411
16
H
0.283357
17
H
0.126689
18
H
0.119223
19
H
0.144248
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
41.4033
3.4216
2
A
83.0658
1.3677
3
A
130.3019
8.3414
4
A
152.8978
2.5041
5
A
192.7662
5.5909
6
A
249.0895
4.1890
7
A
258.4103
9.8382
8
A
303.9503
43.9118
9
A
314.2787
45.7271
10
A
365.9861
6.8695
11
A
416.8794
8.4475
12
A
441.0776
16.6500
13
A
498.8059
4.8710
14
A
582.6278
9.0897
15
A
601.2649
8.2676
16
A
661.7126
23.4357
17
A
741.5991
4.0585
18
A
763.4157
3.1435
19
A
794.0819
52.6521
20
A
856.0511
29.2843
21
A
864.8231
16.3886
22
A
965.8792
22.3120
23
A
977.6111
1.5224
24
A
1021.4953
71.4161
25
A
1023.9605
2.0951
26
A
1116.6769
72.3448
27
A
1169.9293
8.4922
28
A
1176.3713
38.0222
29
A
1182.7654
145.8006
30
A
1205.6622
24.5102
31
A
1273.8472
109.8112
32
A
1299.4245
105.3308
33
A
1317.6072
310.8115
34
A
1350.7073
12.4658
35
A
1415.8729
23.7783
36
A
1457.2658
44.1959
37
A
1476.1551
7.3752
38
A
1488.4559
5.2607
39
A
1510.4713
16.2123
40
A
1548.3812
35.7209
41
A
1615.7909
113.9162
42
A
1636.6765
74.2978
43
A
1758.8320
328.4786
44
A
2872.2730
122.4812
45
A
3024.3392
63.6978
46
A
3105.8222
27.6408
47
A
3133.8598
11.1181
48
A
3139.3115
12.0457
49
A
3185.1942
1.7627
50
A
3201.1030
1.8572
51
A
3825.9796
68.0882
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7