WebMO Job Summary
567363: 2. 4-fluorobenzoic acid (C7H5O2F), Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry
C
7
H
5
FO
2
Symmetry
CS
Basis
CC-pVTZ
RM062X Energy
-520.064956113 Hartree
ZPE
0.108846 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-519.948300 Hartree
Enthalpy
-519.947355 Hartree
Free Energy
-519.989272 Hartree
C
v
29.708 cal/mol-K
Entropy
88.221 cal/mol-K
Dipole Moment
1.3937 Debye
Server
chem344 (2213754)
CPU time
11745.8 sec
Geometry Sequence Energies
Step
Energy
0
-520.064020066
1
-520.064924362
2
-520.064954348
3
-520.064956113
4
-520.064956113
5
-520.064956113
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.90310
0.13019340200
b
0.78134
0.02606269701
c
0.65102
0.02171568973
Partial Charges
Atom
Symbol
Charge
1
C
-0.067620
2
C
-0.212000
3
C
0.305942
4
C
-0.202122
5
C
-0.084818
6
C
-0.076833
7
C
0.348527
8
O
-0.320345
9
H
0.270601
10
O
-0.351476
11
H
0.143733
12
H
0.131365
13
F
-0.165379
14
H
0.132613
15
H
0.147813
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
75.2947
1.0738
2
A"
112.1038
0.2727
3
A'
195.4431
1.3489
4
A"
305.0363
3.2047
5
A'
351.6407
1.3528
6
A'
407.2737
5.9975
7
A"
433.6968
0.4850
8
A'
513.2646
5.1402
9
A"
514.9736
28.0340
10
A"
602.4090
53.1010
11
A'
605.3373
63.6593
12
A'
646.1372
0.6698
13
A"
724.8185
36.4868
14
A'
746.8059
10.3331
15
A"
805.3913
64.7842
16
A"
864.0700
0.0490
17
A'
868.8983
23.3030
18
A"
900.7883
35.6154
19
A"
1009.3940
0.0494
20
A"
1029.2865
0.3429
21
A'
1041.0842
5.7385
22
A'
1117.4379
45.3951
23
A'
1142.0992
80.7520
24
A'
1177.1787
60.4309
25
A'
1222.2673
180.6650
26
A'
1299.3097
102.4476
27
A'
1316.6580
7.7068
28
A'
1353.3385
0.8937
29
A'
1402.5596
203.5064
30
A'
1468.6302
23.6728
31
A'
1570.0617
49.1349
32
A'
1679.0953
4.9269
33
A'
1691.7017
129.0704
34
A'
1859.1952
373.3627
35
A'
3212.5695
0.0267
36
A'
3214.9339
0.2571
37
A'
3233.7817
1.2115
38
A'
3236.8142
1.3613
39
A'
3826.8965
128.5772
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON