WebMO Job Summary
557210: C9H9N3 N-benzyl triazole in water, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
9
H
9
N
3
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-512.601000755 Hartree
ZPE
0.169081 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-512.422559 Hartree
Enthalpy
-512.421615 Hartree
Free Energy
-512.469209 Hartree
C
v
35.696 cal/mol-K
Entropy
100.171 cal/mol-K
Dipole Moment
5.9804 Debye
Server
batch (570273)
CPU time
12658.5 sec
Geometry Sequence Energies
Step
Energy
0
-512.555602305
1
-512.588878582
2
-512.596664025
3
-512.597478965
4
-512.597609647
5
-512.597393101
6
-512.598066442
7
-512.598459067
8
-512.599313029
9
-512.599963258
10
-512.600349703
11
-512.600550770
12
-512.600825962
13
-512.600891448
14
-512.600978626
15
-512.600964984
16
-512.600990668
17
-512.600992760
18
-512.600997514
19
-512.600996003
20
-512.600999288
21
-512.600999156
22
-512.600999037
23
-512.601000708
24
-512.601000650
25
-512.601000755
26
-512.601000755
27
-512.601000755
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.47372
0.08251441736
b
0.53126
0.01772092612
c
0.50292
0.01677560548
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
21.4051
2.3844
2
A
34.6089
17.4537
3
A
67.9285
0.0407
4
A
197.2951
2.2593
5
A
259.3189
3.1201
6
A
313.0668
2.5229
7
A
364.4527
4.4528
8
A
416.7389
0.2494
9
A
476.6363
4.1131
10
A
585.3909
10.7680
11
A
632.1892
0.6683
12
A
653.2978
4.8429
13
A
706.8957
1.4180
14
A
711.5208
11.5075
15
A
730.5053
90.0811
16
A
791.3042
38.9965
17
A
796.6656
18.3117
18
A
831.5832
2.0079
19
A
863.5017
1.6597
20
A
864.9920
0.0961
21
A
929.3015
4.9326
22
A
955.8446
2.1748
23
A
971.3922
7.4648
24
A
978.6985
0.0438
25
A
1007.7086
0.1093
26
A
1017.1118
2.1430
27
A
1048.0579
33.3296
28
A
1055.7205
6.0081
29
A
1090.7551
61.9070
30
A
1112.8677
7.6163
31
A
1146.1747
12.8345
32
A
1175.1937
10.5550
33
A
1188.9808
0.1573
34
A
1210.1397
0.3807
35
A
1228.6496
4.0968
36
A
1280.1201
65.8597
37
A
1305.7966
21.3763
38
A
1341.0751
8.9869
39
A
1365.2046
0.8382
40
A
1373.4531
13.5363
41
A
1401.0796
26.8972
42
A
1488.5215
10.0484
43
A
1501.2139
8.4395
44
A
1514.6780
21.3172
45
A
1533.3442
5.4300
46
A
1545.5264
11.6966
47
A
1643.8144
1.2415
48
A
1661.7527
1.2423
49
A
3096.4188
23.7861
50
A
3146.5594
5.7316
51
A
3184.3941
8.5673
52
A
3187.6764
2.6389
53
A
3195.8690
14.7104
54
A
3204.1362
54.8397
55
A
3214.2376
25.5766
56
A
3285.8353
3.1316
57
A
3311.5240
2.4188
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS. A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS.