WebMO Job Summary
611580: C9H11O2N benzocaine radical cation, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
9
H
11
NO
2
(1+,2)
Symmetry
C1
Basis
6-311+G(2d,p)
UB3LYP Energy
-554.699412109 Hartree
ZPE
0.187681 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-554.500112 Hartree
Enthalpy
-554.499168 Hartree
Free Energy
-554.551176 Hartree
C
v
43.337 cal/mol-K
Entropy
109.460 cal/mol-K
Dipole Moment
10.3774 Debye
Server
batch (624861)
CPU time
45148.1 sec
Geometry Sequence Energies
Step
Energy
0
-554.644605554
1
-554.685583580
2
-554.697933691
3
-554.699238094
4
-554.699404162
5
-554.699409841
6
-554.699411049
7
-554.699412109
8
-554.699412109
9
-554.699412109
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.55262
0.08514623807
b
0.44596
0.01487562439
c
0.38145
0.01272380241
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
26.0648
1.1777
2
A
68.5568
1.1187
3
A
74.6356
2.6754
4
A
98.9426
3.0458
5
A
141.8117
0.3969
6
A
244.1402
4.3730
7
A
246.8507
1.3928
8
A
282.0388
7.3260
9
A
300.1763
1.3925
10
A
370.4674
19.7614
11
A
370.8648
0.0196
12
A
389.5703
1.7354
13
A
488.4053
15.8632
14
A
497.1058
3.6626
15
A
570.4897
0.1088
16
A
612.7794
0.7993
17
A
612.9415
157.7560
18
A
619.6184
1.5799
19
A
666.5500
20.9353
20
A
792.4981
23.7724
21
A
809.6867
0.0219
22
A
813.5232
0.3630
23
A
819.2127
1.3660
24
A
858.5546
9.0899
25
A
863.8064
31.8211
26
A
876.1441
34.7199
27
A
1000.0968
1.7784
28
A
1006.3409
0.1528
29
A
1011.9181
67.6344
30
A
1018.6795
0.6275
31
A
1033.5006
1.3072
32
A
1117.9810
86.7320
33
A
1143.1549
31.1700
34
A
1161.8241
17.0800
35
A
1173.0226
4.4568
36
A
1207.1898
90.8758
37
A
1291.2711
341.3794
38
A
1298.9729
2.1197
39
A
1322.3504
59.7380
40
A
1384.6490
12.5227
41
A
1397.1677
0.0577
42
A
1401.8342
1.5317
43
A
1429.8561
12.7786
44
A
1467.8682
13.8867
45
A
1488.5224
10.0772
46
A
1495.3601
0.5477
47
A
1508.2333
12.3918
48
A
1510.6655
14.3661
49
A
1523.6644
88.6841
50
A
1631.0936
23.7266
51
A
1675.8360
139.6259
52
A
1737.6789
191.0451
53
A
3043.5760
5.6986
54
A
3067.0591
5.2175
55
A
3102.1331
0.8062
56
A
3111.4952
8.4356
57
A
3126.3146
18.0361
58
A
3184.3128
0.9061
59
A
3184.6584
0.1360
60
A
3209.0715
11.7135
61
A
3220.1409
6.1340
62
A
3533.7596
337.6748
63
A
3645.6555
92.8330
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ