WebMO Job Summary
514814: C7H15ON 4,4-dimethylamide 2, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
7
H
15
NO
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-405.763681224 Hartree
ZPE
0.215848 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-405.538618 Hartree
Enthalpy
-405.537674 Hartree
Free Energy
-405.581133 Hartree
C
v
36.237 cal/mol-K
Entropy
91.469 cal/mol-K
Dipole Moment
3.8954 Debye
Server
batch (527854)
CPU time
2655 sec
Geometry Sequence Energies
Step
Energy
0
-405.270116943
1
-405.658664987
2
-405.755486513
3
-405.761548144
4
-405.762629952
5
-405.763436547
6
-405.763572920
7
-405.763625632
8
-405.763665848
9
-405.763679089
10
-405.763681224
11
-405.763681224
12
-405.763681224
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.99469
0.09989210602
b
0.91878
0.03064720194
c
0.84299
0.02811911966
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
-199.6380
4.2713
2
A"
-144.6041
218.1781
3
A"
-39.4406
10.1112
4
A"
142.7776
1.8185
5
A'
168.1497
4.6452
6
A'
210.9204
3.9118
7
A"
225.6122
0.0074
8
A'
264.6771
0.1266
9
A"
279.4158
0.0040
10
A'
317.1993
0.8877
11
A"
320.6866
0.1997
12
A'
380.7374
1.0494
13
A"
409.1649
0.0709
14
A'
444.4899
0.4204
15
A"
473.5993
3.6636
16
A'
538.6039
16.2253
17
A"
623.5887
7.1469
18
A'
675.3280
1.2216
19
A'
711.6166
3.0429
20
A'
805.5326
5.9268
21
A"
822.1776
6.5727
22
A'
902.5223
0.5878
23
A'
944.8518
4.6987
24
A"
949.6440
0.0147
25
A"
976.1099
0.1581
26
A"
977.6024
1.2562
27
A'
1058.6877
1.0303
28
A"
1084.5064
0.3082
29
A'
1086.8181
0.1471
30
A'
1101.0837
3.3139
31
A"
1230.7037
1.4391
32
A'
1238.7923
12.3327
33
A'
1270.2276
112.7484
34
A'
1303.1433
82.8754
35
A"
1308.4991
0.1053
36
A"
1370.5951
1.2099
37
A'
1394.6173
23.5293
38
A'
1422.3647
26.0966
39
A"
1423.8310
10.9475
40
A'
1425.4345
12.5053
41
A'
1458.8192
11.7434
42
A'
1494.8472
3.4095
43
A"
1509.3486
0.8611
44
A'
1515.9350
0.0694
45
A"
1526.5086
0.9824
46
A'
1528.8921
0.2316
47
A'
1539.5671
8.1895
48
A"
1549.4076
1.5714
49
A'
1562.4780
10.2861
50
A'
1640.2747
110.6410
51
A'
1799.4126
303.7958
52
A'
3022.5024
15.3311
53
A'
3030.4480
17.0059
54
A"
3032.1054
57.2745
55
A'
3037.2188
49.5904
56
A'
3045.3781
33.6504
57
A"
3048.9441
0.3281
58
A"
3075.7120
21.8864
59
A"
3085.8506
9.2773
60
A'
3088.7304
41.0302
61
A"
3096.9890
70.5096
62
A'
3106.5816
61.7378
63
A"
3171.0597
0.0361
64
A'
3173.0486
4.8207
65
A'
3597.0066
38.9783
66
A'
3724.7464
30.8943
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON