WebMO Job Summary
610393: C18H15OP, 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
18
H
15
OP
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-1111.55040619 Hartree
ZPE
0.279139 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1111.254493 Hartree
Enthalpy
-1111.253549 Hartree
Free Energy
-1111.318608 Hartree
C
v
65.738 cal/mol-K
Entropy
136.928 cal/mol-K
Dipole Moment
4.1864 Debye
Server
default (2765466)
CPU time
28534.3 sec
Geometry Sequence Energies
Step
Energy
0
-1111.44100540
1
-1111.51886191
2
-1111.53353238
3
-1111.54048263
4
-1111.54684461
5
-1111.54900114
6
-1111.55016686
7
-1111.55030165
8
-1111.55032957
9
-1111.55033653
10
-1111.55034776
11
-1111.55036374
12
-1111.55037489
13
-1111.55038371
14
-1111.55038845
15
-1111.55038956
16
-1111.55038988
17
-1111.55039013
18
-1111.55039062
19
-1111.55039139
20
-1111.55039244
21
-1111.55039413
22
-1111.55039607
23
-1111.55039982
24
-1111.55040204
25
-1111.55040034
26
-1111.55038522
27
-1111.55040464
28
-1111.55040552
29
-1111.55040625
30
-1111.55040613
31
-1111.55040619
32
-1111.55040619
33
-1111.55040619
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.32932
0.01098493278
b
0.32031
0.01068439153
c
0.20330
0.00678135806
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
11.6959
0.0055
2
A
34.6603
0.0359
3
A
41.4861
0.1922
4
A
56.1874
0.2115
5
A
64.1532
0.2683
6
A
72.7479
0.5517
7
A
158.0332
3.7062
8
A
170.8769
1.6550
9
A
190.6320
5.1836
10
A
240.6033
0.6249
11
A
247.2275
1.1253
12
A
264.6864
2.8642
13
A
278.3204
5.0466
14
A
301.6981
2.3453
15
A
393.5692
3.7204
16
A
405.8551
0.0250
17
A
411.4078
0.3542
18
A
413.9114
0.2330
19
A
452.6206
10.6032
20
A
467.9461
14.5187
21
A
514.0352
8.3870
22
A
548.5804
117.5655
23
A
552.1667
143.3708
24
A
631.0116
0.0437
25
A
632.4168
0.0273
26
A
632.6270
0.2967
27
A
693.6897
0.3594
28
A
708.0473
13.3392
29
A
708.7124
26.3473
30
A
712.4745
23.2747
31
A
728.3558
75.3143
32
A
728.8934
76.9924
33
A
760.7022
7.3174
34
A
764.2077
14.6652
35
A
769.5541
3.1301
36
A
865.4574
0.1182
37
A
867.8659
0.0231
38
A
872.5579
0.0034
39
A
938.9839
0.1903
40
A
939.5584
0.6199
41
A
945.1763
0.3853
42
A
978.3802
0.0822
43
A
983.8776
0.0273
44
A
986.6542
0.0030
45
A
1004.1802
0.2205
46
A
1009.3374
0.0685
47
A
1010.6969
0.0822
48
A
1014.8230
2.5410
49
A
1016.0041
2.8834
50
A
1016.3693
0.6709
51
A
1053.1281
0.7271
52
A
1054.6046
0.3660
53
A
1055.3789
0.1847
54
A
1106.7211
1.4753
55
A
1107.4401
10.9909
56
A
1112.9775
1.0143
57
A
1114.8912
0.5447
58
A
1127.4778
69.9922
59
A
1131.6914
86.2091
60
A
1194.7918
0.2545
61
A
1195.1064
0.1855
62
A
1196.2252
0.2835
63
A
1208.4717
97.5049
64
A
1214.9054
5.8143
65
A
1218.7341
17.1965
66
A
1222.6240
5.5581
67
A
1328.6449
2.6950
68
A
1336.0722
2.0429
69
A
1336.9424
3.5901
70
A
1363.6353
1.5473
71
A
1366.9346
3.1059
72
A
1369.5970
0.8989
73
A
1479.9118
14.7637
74
A
1483.9313
8.5174
75
A
1484.5945
26.1510
76
A
1531.5759
3.2231
77
A
1532.8035
0.9804
78
A
1535.6214
2.8980
79
A
1631.5674
0.4054
80
A
1633.9456
0.9997
81
A
1634.9496
0.1916
82
A
1650.0052
0.6255
83
A
1650.6188
2.0851
84
A
1651.7254
1.4098
85
A
3181.2216
1.5117
86
A
3182.2093
0.1613
87
A
3183.4289
0.1208
88
A
3189.3722
4.3738
89
A
3191.5751
11.8444
90
A
3192.4124
4.3598
91
A
3198.3105
19.9804
92
A
3200.5577
32.2001
93
A
3201.1113
13.4433
94
A
3207.7912
18.3787
95
A
3208.9748
23.6952
96
A
3209.2866
23.9121
97
A
3215.1598
16.8637
98
A
3216.3487
10.7080
99
A
3218.0337
9.9510
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES