WebMO Job Summary
379176: C8H8O2 4'-trichloromethylbenzoic acid, Optimize + Vib Freq 12 proc + 10 - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
8
H
5
Cl
3
O
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-1838.89665009 Hartree
ZPE
0.114907 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1838.769685 Hartree
Enthalpy
-1838.768741 Hartree
Free Energy
-1838.822599 Hartree
C
v
43.731 cal/mol-K
Entropy
113.352 cal/mol-K
Dipole Moment
2.0414 Debye
Server
batch (390360)
CPU time
1139.2 sec
Geometry Sequence Energies
Step
Energy
0
-1838.89663463
1
-1838.89664955
2
-1838.89665009
3
-1838.89665009
4
-1838.89665009
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.17672
0.03925115421
b
0.26562
0.00886012950
c
0.24900
0.00830574597
Partial Charges
Atom
Symbol
Charge
1
C
-0.389592
2
C
0.199354
3
C
-0.146181
4
C
-0.159730
5
C
0.079483
6
C
-0.165421
7
C
-0.164974
8
H
0.172858
9
H
0.172014
10
C
0.542627
11
O
-0.580285
12
H
0.416499
13
O
-0.465500
14
H
0.176557
15
H
0.169729
16
Cl
0.055492
17
Cl
0.043535
18
Cl
0.043535
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
17.4852
0.2360
2
A"
59.6964
0.6405
3
A"
70.1159
0.5629
4
A'
126.0246
0.4331
5
A"
163.5925
0.0010
6
A'
193.7007
2.8184
7
A'
222.3955
0.1924
8
A"
256.5959
0.1044
9
A'
262.7157
0.4119
10
A"
335.5639
5.7336
11
A'
361.1584
8.4423
12
A'
375.5266
2.3864
13
A"
414.2037
0.1195
14
A'
455.4483
29.2942
15
A"
507.7184
1.8490
16
A'
508.5121
1.9910
17
A"
614.5059
80.5638
18
A'
643.3509
10.7588
19
A'
646.3065
7.7642
20
A"
697.5561
20.9228
21
A"
735.1315
270.0844
22
A'
765.0694
102.7929
23
A'
787.9266
130.7080
24
A"
793.1831
3.1744
25
A"
856.4289
0.8347
26
A"
879.6721
0.9975
27
A'
883.2396
55.8965
28
A"
981.5192
0.2270
29
A"
998.3249
0.6982
30
A'
1038.0098
8.4450
31
A'
1124.3222
131.1045
32
A'
1157.3940
1.7237
33
A'
1197.9267
44.1911
34
A'
1209.2783
210.5839
35
A'
1236.9305
55.5122
36
A'
1345.7352
0.1846
37
A'
1360.5933
3.2891
38
A'
1396.5255
133.6936
39
A'
1450.2972
47.0647
40
A'
1550.8879
2.7198
41
A'
1625.3465
8.7591
42
A'
1666.9885
15.7656
43
A'
1825.1994
301.5380
44
A'
3220.2010
0.6119
45
A'
3234.6084
0.7369
46
A'
3235.2143
0.8586
47
A'
3251.2678
0.7395
48
A'
3699.1541
87.1667
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE.