WebMO Job Summary
200909: Vanillin, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
8
H
8
O
3
Symmetry
CS
Basis
6-31G(d)
RM062X Energy
-535.095074927 Hartree
ZPE
0.149534 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-534.935705 Hartree
Enthalpy
-534.934761 Hartree
Free Energy
-534.980872 Hartree
C
v
36.884 cal/mol-K
Entropy
97.049 cal/mol-K
Dipole Moment
4.8356 Debye
Server
batch (203298)
CPU time
1501.2 sec
Geometry Sequence Energies
Step
Energy
0
-535.094010188
1
-535.095004272
2
-535.095069735
3
-535.095073605
4
-535.095074927
5
-535.095074927
6
-535.095074927
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.90539
0.06355696913
b
0.77730
0.02592793712
c
0.55404
0.01848078513
Partial Charges
Atom
Symbol
Charge
1
C
-0.242664
2
O
-0.578371
3
C
0.327708
4
C
-0.252051
5
C
0.014001
6
C
-0.182386
7
C
-0.194208
8
C
0.312735
9
O
-0.666993
10
H
0.453385
11
H
0.185913
12
H
0.198906
13
C
0.218851
14
O
-0.425023
15
H
0.116909
16
H
0.172338
17
H
0.195308
18
H
0.172821
19
H
0.172821
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
69.6446
2.2862
2
A"
104.9605
4.4381
3
A"
166.6189
5.0885
4
A'
169.1989
3.7648
5
A"
236.6055
2.7834
6
A'
253.6391
2.4734
7
A"
295.1407
1.4029
8
A'
357.4878
8.5465
9
A"
357.8410
0.7854
10
A'
403.8372
1.6879
11
A"
465.7576
43.6212
12
A"
482.4789
80.7082
13
A'
522.0690
7.6771
14
A'
566.5587
19.1528
15
A"
595.0532
5.4763
16
A'
652.8014
10.0473
17
A"
714.1148
0.0012
18
A'
795.2145
35.9614
19
A'
828.4175
27.6891
20
A"
866.3611
33.1315
21
A"
885.1763
21.4374
22
A'
966.7663
6.3152
23
A"
989.8858
0.0013
24
A"
1041.8944
0.1424
25
A'
1103.7164
20.2598
26
A'
1152.4591
36.0556
27
A"
1189.8361
1.2360
28
A'
1213.1704
65.4411
29
A'
1231.6531
80.7998
30
A'
1255.8738
97.7252
31
A'
1310.4872
104.0724
32
A'
1336.2400
77.9172
33
A'
1357.9214
326.1715
34
A'
1433.3260
12.3210
35
A'
1451.1738
50.8715
36
A'
1499.5509
10.9929
37
A'
1523.2394
9.9268
38
A"
1523.9260
7.9963
39
A'
1540.7740
45.9337
40
A'
1595.4101
186.9343
41
A'
1690.4251
165.2446
42
A'
1709.2011
30.0589
43
A'
1863.8304
281.3198
44
A'
2969.2775
125.7895
45
A'
3069.3631
36.3950
46
A"
3141.4222
28.5011
47
A'
3196.5440
15.7225
48
A'
3227.6754
3.8448
49
A'
3241.1539
1.2662
50
A'
3259.7238
0.7183
51
A'
3762.8652
135.1977
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Everything starts as somebody's daydream. -- Larry Niven