WebMO Job Summary
199094: C9H8O3 methyl 4-formylbenzoate conformer 1, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
C
9
H
8
O
3
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-573.629016633 Hartree
ZPE
0.151895 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-573.466243 Hartree
Enthalpy
-573.465299 Hartree
Free Energy
-573.514664 Hartree
C
v
39.295 cal/mol-K
Entropy
103.897 cal/mol-K
Dipole Moment
2.2937 Debye
Server
class (200162)
CPU time
7062.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-573.583493882
1
-573.621762500
2
-573.628752495
3
-573.628994114
4
-573.629015887
5
-573.629016633
6
-573.629016633
7
-573.629016633
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.09886
0.10336684320
b
0.43795
0.01460843955
c
0.38465
0.01283054292
Partial Charges
Atom
Symbol
Charge
1
C
-0.093821
2
O
-0.437556
3
C
0.790507
4
C
0.304704
5
C
-0.337776
6
C
-0.416328
7
C
0.507762
8
C
-0.341639
9
C
-0.323232
10
H
0.119542
11
H
0.125665
12
C
0.238364
13
O
-0.393318
14
H
0.086938
15
H
0.097922
16
H
0.128897
17
O
-0.490110
18
H
0.136895
19
H
0.148292
20
H
0.148292
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
50.5691
3.6021
2
A"
66.7209
1.7653
3
A"
123.4143
7.2087
4
A'
127.0265
3.2078
5
A"
139.3490
2.8739
6
A"
181.1640
0.1218
7
A'
225.3400
10.7405
8
A"
298.2526
6.9483
9
A'
301.0283
4.1796
10
A'
332.9479
8.0132
11
A"
421.0323
0.2670
12
A'
482.1695
10.4371
13
A"
482.8128
6.3446
14
A'
519.4134
3.7952
15
A'
646.6771
0.0099
16
A'
696.6085
13.4751
17
A"
704.3510
12.4543
18
A"
779.9706
42.0226
19
A'
816.5092
49.7356
20
A'
856.2991
23.9952
21
A"
865.5431
0.7222
22
A"
878.0971
15.4858
23
A'
982.1037
11.1809
24
A"
994.8993
0.5485
25
A"
1005.3015
0.0062
26
A"
1032.1826
1.3840
27
A'
1036.0775
17.5769
28
A'
1123.2954
114.9707
29
A'
1133.1105
50.5608
30
A"
1172.5857
0.9995
31
A'
1188.9341
3.8587
32
A'
1212.7823
85.0599
33
A'
1220.2122
68.4400
34
A'
1287.1667
455.2350
35
A'
1332.0963
8.5739
36
A'
1340.9644
46.5980
37
A'
1412.5088
24.7482
38
A'
1447.3331
16.5623
39
A'
1471.8458
22.6884
40
A"
1483.3264
9.8430
41
A'
1496.0777
10.1772
42
A'
1535.6120
16.1232
43
A'
1606.4003
0.4712
44
A'
1646.2034
9.5364
45
A'
1759.5261
508.1932
46
A'
1766.9503
78.0404
47
A'
2891.3500
112.6954
48
A'
3053.4830
33.4666
49
A"
3125.8756
14.4617
50
A'
3155.6439
11.7903
51
A'
3162.8528
5.7390
52
A'
3189.8498
0.3126
53
A'
3202.0327
1.0739
54
A'
3210.2795
0.6795
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
The hours that make us happy make us wise. -- John Masefield