WebMO Job Summary
124480: 1. Ethyl-4-aminobenzoate, 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
9
H
11
NO
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-554.980919292 Hartree
ZPE
0.187511 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-554.781806 Hartree
Enthalpy
-554.780861 Hartree
Free Energy
-554.831489 Hartree
C
v
43.527 cal/mol-K
Entropy
106.553 cal/mol-K
Dipole Moment
3.5113 Debye
Server
batch (126919)
CPU time
18373.2 sec
Geometry Sequence Energies
Step
Energy
0
-554.980422040
1
-554.980815596
2
-554.980886183
3
-554.980913996
4
-554.980912331
5
-554.980919292
6
-554.980919292
7
-554.980919292
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.60339
0.08683974298
b
0.44093
0.01470784165
c
0.37895
0.01264041139
Partial Charges
Atom
Symbol
Charge
1
C
0.149635
2
O
-0.483204
3
C
0.183344
4
C
1.185938
5
C
-0.581093
6
C
-0.056510
7
C
0.280585
8
C
-0.093277
9
C
-0.569974
10
H
0.111618
11
H
0.072402
12
N
-0.484691
13
H
0.223748
14
H
0.224079
15
H
0.074306
16
H
0.119989
17
O
-0.481323
18
C
-0.510053
19
H
0.127075
20
H
0.124103
21
H
0.123619
22
H
0.129667
23
H
0.130018
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
46.6760
0.9408
2
A
78.4403
2.6955
3
A
85.3706
0.1238
4
A
102.5649
2.0300
5
A
142.8501
0.6912
6
A
246.7541
3.8133
7
A
253.3102
0.1667
8
A
300.9076
7.5484
9
A
309.0174
5.5893
10
A
332.8118
16.1110
11
A
378.9426
5.7521
12
A
392.2690
1.3193
13
A
424.3098
0.0365
14
A
494.1666
219.8240
15
A
505.4959
2.6602
16
A
534.6082
207.0652
17
A
630.9201
3.6709
18
A
655.0716
1.6285
19
A
707.9911
13.1335
20
A
782.7216
38.5272
21
A
814.1802
0.8513
22
A
823.8822
0.1322
23
A
825.8042
1.2677
24
A
855.0914
28.4492
25
A
866.0898
5.0094
26
A
891.5448
3.1778
27
A
973.4032
0.2228
28
A
986.0187
0.3556
29
A
1028.2178
0.9405
30
A
1038.1830
35.6977
31
A
1077.0031
15.6142
32
A
1127.6614
218.9521
33
A
1136.4082
64.2974
34
A
1152.5382
1.8019
35
A
1178.4020
3.2709
36
A
1197.5109
208.1626
37
A
1284.2037
624.4981
38
A
1296.0184
0.8720
39
A
1312.2555
36.1563
40
A
1338.4198
30.9057
41
A
1359.6450
1.4760
42
A
1400.9071
13.6599
43
A
1426.7259
8.3955
44
A
1471.7224
13.2011
45
A
1487.8739
7.1848
46
A
1498.9801
3.5155
47
A
1518.1284
7.9186
48
A
1549.7022
32.8671
49
A
1608.4854
10.2866
50
A
1645.1299
121.4226
51
A
1661.6707
249.6217
52
A
1742.8046
310.8426
53
A
3034.6275
20.0388
54
A
3050.1286
17.4613
55
A
3081.5854
1.4745
56
A
3098.4913
28.1910
57
A
3109.3871
38.5619
58
A
3157.8619
14.2268
59
A
3159.9833
15.4361
60
A
3195.4397
2.8895
61
A
3204.0169
2.2631
62
A
3568.7333
39.9775
63
A
3667.7702
21.3986
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
"A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG