WebMO Job Summary
401925: C8H7O2(-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
Stoichiometry
C
8
H
7
O
2
(1-)
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-459.722202138 Hartree
ZPE
0.127814 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-459.585602 Hartree
Enthalpy
-459.584658 Hartree
Free Energy
-459.628531 Hartree
C
v
32.887 cal/mol-K
Entropy
92.340 cal/mol-K
Dipole Moment
5.0560 Debye
Server
batch (413097)
CPU time
6599.3 sec
Geometry Sequence Energies
Step
Energy
0
-459.673534491
1
-459.709355440
2
-459.719425547
3
-459.722062318
4
-459.722193566
5
-459.722202138
6
-459.722202138
7
-459.722202138
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.67344
0.12253276899
b
0.80453
0.02683623215
c
0.66270
0.02210529259
Partial Charges
Atom
Symbol
Charge
1
C
-0.520447
2
C
0.344420
3
C
0.983510
4
C
-0.147882
5
C
0.028139
6
C
-0.129051
7
C
-0.077849
8
C
-0.842958
9
H
0.052212
10
H
0.047023
11
O
-0.644806
12
H
0.049159
13
H
0.087602
14
O
-0.580412
15
H
0.121257
16
H
0.115041
17
H
0.115041
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
84.9855
0.5990
2
A"
94.4665
6.9823
3
A"
110.6881
0.9599
4
A'
198.5350
6.5333
5
A"
239.7556
1.1574
6
A'
344.9922
6.0741
7
A"
426.8481
0.0093
8
A'
430.2523
5.6413
9
A"
483.5731
9.2309
10
A'
484.6797
1.7418
11
A'
570.3118
49.1386
12
A"
596.7803
11.4427
13
A'
633.8904
1.8248
14
A'
698.9179
17.2955
15
A"
738.1720
1.4509
16
A"
790.9166
1.0750
17
A'
819.7333
7.3706
18
A"
854.3437
54.5914
19
A'
940.8524
68.1970
20
A"
948.6815
0.0816
21
A"
983.1496
0.6573
22
A'
990.6104
5.5659
23
A"
1029.6316
0.5999
24
A'
1069.5229
37.6540
25
A'
1109.1828
9.7903
26
A'
1174.2731
162.8797
27
A'
1262.0983
0.3059
28
A'
1307.9279
83.2105
29
A'
1324.9524
168.3037
30
A'
1365.4542
45.3811
31
A'
1433.3727
191.1154
32
A'
1470.2379
100.3477
33
A"
1481.0527
6.6971
34
A'
1484.0749
50.2094
35
A'
1512.1882
34.3575
36
A'
1575.0374
247.1350
37
A'
1602.6843
1200.0649
38
A'
1652.2548
75.3772
39
A'
3019.4502
22.8463
40
A"
3072.7393
23.0440
41
A'
3112.5609
33.9798
42
A'
3129.2722
15.3782
43
A'
3137.2575
22.5283
44
A'
3151.9867
59.7280
45
A'
3161.5260
19.5431
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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