WebMO Job Summary
269283: C7H6O benzadehyde (MeOH), Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol)
Method
B3LYP
Stoichiometry
C
7
H
6
O
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-345.685017588 Hartree
ZPE
0.109382 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-345.569297 Hartree
Enthalpy
-345.568353 Hartree
Free Energy
-345.606237 Hartree
C
v
23.950 cal/mol-K
Entropy
79.735 cal/mol-K
Dipole Moment
4.7338 Debye
Server
class (270228)
CPU time
2327.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-345.671883765
1
-345.684560282
2
-345.685002757
3
-345.685017588
4
-345.685017588
5
-345.685017588
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.26013
0.17545905041
b
1.56517
0.05220845149
c
1.20625
0.04023616898
Partial Charges
Atom
Symbol
Charge
1
C
-0.146215
2
C
-0.041479
3
C
-0.156564
4
C
-0.469904
5
C
0.739558
6
C
-0.200454
7
H
0.123478
8
C
0.060419
9
O
-0.480835
10
H
0.109088
11
H
0.118208
12
H
0.114215
13
H
0.116375
14
H
0.114109
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
114.0906
8.7472
2
A'
220.0226
14.2287
3
A"
234.0421
14.3346
4
A"
416.5026
0.2370
5
A'
443.3854
0.6744
6
A"
460.7074
11.8019
7
A'
630.8148
0.5616
8
A'
659.3854
46.8667
9
A"
699.5242
51.9609
10
A"
762.7532
70.9858
11
A'
836.9035
51.2976
12
A"
861.6649
0.0010
13
A"
947.9022
2.0527
14
A"
997.8263
0.0002
15
A'
1017.2728
2.2515
16
A"
1018.4317
0.0595
17
A"
1039.4627
1.6707
18
A'
1040.1752
8.9019
19
A'
1100.1645
8.8373
20
A'
1181.4428
21.9134
21
A'
1185.7003
42.1737
22
A'
1225.3097
120.9790
23
A'
1332.2326
36.5078
24
A'
1352.6863
12.0313
25
A'
1426.3254
11.4339
26
A'
1487.2016
24.1550
27
A'
1523.9568
3.6017
28
A'
1615.1133
46.6081
29
A'
1632.1944
106.8108
30
A'
1720.5155
594.4362
31
A'
2924.4157
151.2935
32
A'
3165.3983
3.7777
33
A'
3172.3248
1.4036
34
A'
3181.6315
12.2669
35
A'
3190.3071
20.6570
36
A'
3195.5367
13.6506
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS.0 WILL ROGERS