WebMO Job Summary
262124: C7H6O benzadehyde, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
7
H
6
O
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-345.678048436 Hartree
ZPE
0.109310 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-345.562402 Hartree
Enthalpy
-345.561457 Hartree
Free Energy
-345.599332 Hartree
C
v
23.963 cal/mol-K
Entropy
79.714 cal/mol-K
Dipole Moment
3.5409 Debye
Server
class (263069)
CPU time
2205.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-345.663843556
1
-345.677534221
2
-345.678025374
3
-345.678048137
4
-345.678048436
5
-345.678048436
6
-345.678048436
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.27266
0.17587700622
b
1.56539
0.05221578990
c
1.20704
0.04026252055
Partial Charges
Atom
Symbol
Charge
1
C
-0.114316
2
C
-0.030607
3
C
-0.149039
4
C
-0.485826
5
C
0.725879
6
C
-0.155971
7
H
0.122927
8
C
0.038656
9
O
-0.402822
10
H
0.080479
11
H
0.093646
12
H
0.091203
13
H
0.092830
14
H
0.092960
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
115.6084
4.9247
2
A'
219.8242
7.8998
3
A"
233.5223
7.8283
4
A"
416.5161
0.1007
5
A'
442.3276
0.3430
6
A"
462.1595
6.9647
7
A'
632.7341
0.3312
8
A'
662.8894
24.5024
9
A"
700.2737
29.7067
10
A"
759.2270
49.2090
11
A'
838.6338
32.7236
12
A"
862.0171
0.0145
13
A"
939.6772
1.3533
14
A"
990.3998
0.0173
15
A"
1006.9909
0.0155
16
A'
1019.5822
0.8847
17
A"
1030.8832
1.2647
18
A'
1043.2561
3.3728
19
A'
1100.5868
4.4445
20
A'
1185.1897
4.7348
21
A'
1189.0766
28.1506
22
A'
1222.2663
54.2485
23
A'
1333.8188
16.9518
24
A'
1353.3419
6.3849
25
A'
1421.1205
4.7108
26
A'
1489.4595
12.7946
27
A'
1525.4373
0.7504
28
A'
1620.5534
13.1752
29
A'
1637.5102
33.3918
30
A'
1762.7514
289.2983
31
A'
2882.8949
111.1398
32
A'
3156.5071
3.7695
33
A'
3166.3133
1.0856
34
A'
3177.3992
11.7464
35
A'
3187.0130
11.0767
36
A'
3193.5638
7.3453
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher