WebMO Job Summary
385240: C18H24O2 estradiol, 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
24
O
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-850.816098176 Hartree
ZPE
0.389466 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-850.409217 Hartree
Enthalpy
-850.408272 Hartree
Free Energy
-850.470400 Hartree
C
v
72.822 cal/mol-K
Entropy
130.759 cal/mol-K
Dipole Moment
2.5283 Debye
Server
batch (396425)
CPU time
11961.2 sec
Geometry Sequence Energies
Step
Energy
0
-850.788668716
1
-850.814847831
2
-850.815932456
3
-850.816029490
4
-850.816070276
5
-850.816084878
6
-850.816091146
7
-850.816095046
8
-850.816097471
9
-850.816098176
10
-850.816098176
11
-850.816098176
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.80515
0.02685691312
b
0.18612
0.00620829494
c
0.15914
0.00530833901
Partial Charges
Atom
Symbol
Charge
1
C
-0.345380
2
C
0.112479
3
C
-0.197975
4
C
-0.157907
5
C
0.357315
6
C
-0.268305
7
C
0.117182
8
C
-0.166452
9
C
-0.101483
10
C
-0.273912
11
H
0.134195
12
H
0.130528
13
H
0.122497
14
C
-0.090000
15
C
0.068391
16
C
-0.273591
17
C
-0.283898
18
H
0.132590
19
H
0.142066
20
H
0.140921
21
H
0.119872
22
C
-0.472838
23
H
0.141275
24
H
0.168081
25
H
0.143688
26
C
0.150899
27
C
-0.314136
28
C
-0.286522
29
H
0.138115
30
H
0.135207
31
H
0.130021
32
H
0.146699
33
H
0.104795
34
O
-0.639266
35
H
0.390130
36
H
0.108044
37
H
0.132512
38
H
0.107168
39
O
-0.649894
40
H
0.404923
41
H
0.133931
42
H
0.119885
43
H
0.146515
44
H
0.141636
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
31.8628
0.1466
2
A
64.7211
0.4281
3
A
112.9972
0.2898
4
A
122.5041
0.8034
5
A
129.1946
0.7180
6
A
155.6984
0.5041
7
A
186.3518
0.5170
8
A
221.3057
1.9594
9
A
224.4865
10.1629
10
A
247.1617
0.1356
11
A
258.5785
19.4225
12
A
266.2269
62.0009
13
A
288.6426
9.4224
14
A
302.4188
7.3650
15
A
317.7540
0.6520
16
A
344.8497
2.5937
17
A
359.3215
113.0164
18
A
375.7595
1.6655
19
A
383.0771
8.5442
20
A
408.9494
2.1455
21
A
422.0495
1.3064
22
A
457.7302
2.8951
23
A
467.2210
4.4456
24
A
480.5486
3.7789
25
A
494.3606
1.1557
26
A
510.7695
5.5041
27
A
552.8245
1.0261
28
A
572.2362
2.1948
29
A
585.0381
3.4676
30
A
606.4760
2.2704
31
A
633.5437
2.4892
32
A
683.3726
1.2614
33
A
713.2623
0.1784
34
A
726.7714
1.7743
35
A
747.9352
5.8788
36
A
789.9100
3.5222
37
A
829.8387
14.3704
38
A
835.5972
1.2548
39
A
840.9698
9.0390
40
A
846.4003
5.8847
41
A
858.1837
4.8927
42
A
877.0023
8.4129
43
A
916.2606
0.4847
44
A
938.1946
1.4405
45
A
950.9117
0.1138
46
A
958.2467
0.7623
47
A
974.7119
0.1234
48
A
985.4474
11.0315
49
A
999.7307
9.1531
50
A
1014.0267
22.6770
51
A
1022.5937
5.6384
52
A
1040.6645
2.8761
53
A
1046.1874
5.2030
54
A
1066.4817
1.0625
55
A
1080.3204
42.2498
56
A
1097.7704
17.5465
57
A
1110.5293
13.3367
58
A
1121.1201
1.9827
59
A
1136.7137
4.9600
60
A
1161.3413
0.8752
61
A
1167.8179
17.4009
62
A
1178.3734
4.9289
63
A
1186.8883
35.7739
64
A
1203.0969
10.2151
65
A
1213.4076
133.6450
66
A
1222.6435
31.4028
67
A
1230.3469
26.1490
68
A
1235.1443
31.4027
69
A
1251.8557
24.6524
70
A
1260.6163
2.5069
71
A
1273.7866
2.7775
72
A
1285.7436
6.1644
73
A
1297.4470
4.7876
74
A
1303.6703
31.5893
75
A
1308.7702
3.7628
76
A
1329.7879
6.6462
77
A
1333.2420
10.7932
78
A
1337.7407
15.0656
79
A
1349.2531
4.4791
80
A
1360.4804
8.1462
81
A
1369.6779
14.0792
82
A
1376.7924
12.1733
83
A
1387.2958
2.7629
84
A
1389.8642
2.9808
85
A
1390.1148
14.3217
86
A
1397.5458
0.1324
87
A
1406.9264
4.7978
88
A
1431.6175
3.7595
89
A
1438.6980
3.7252
90
A
1457.4628
7.3028
91
A
1486.1843
56.3502
92
A
1510.6119
2.4734
93
A
1512.0709
2.7494
94
A
1518.8777
2.0307
95
A
1525.3946
3.3788
96
A
1526.8688
1.0581
97
A
1533.4447
3.3995
98
A
1544.5484
2.7254
99
A
1547.0279
2.5908
100
A
1553.1473
69.9053
101
A
1649.8951
10.7351
102
A
1668.8191
97.5740
103
A
2956.2226
4.8669
104
A
2963.8163
5.0066
105
A
2976.5941
60.5704
106
A
3006.4916
24.8678
107
A
3011.1003
8.8563
108
A
3018.8333
39.6881
109
A
3028.8203
48.4347
110
A
3048.6519
20.1429
111
A
3055.7701
31.2284
112
A
3059.6163
45.5937
113
A
3063.5349
34.8951
114
A
3071.0215
13.0096
115
A
3074.5720
34.6473
116
A
3079.2395
44.2310
117
A
3087.1286
58.4870
118
A
3092.6041
8.3145
119
A
3110.7587
65.9902
120
A
3133.2008
29.0088
121
A
3142.8396
20.8923
122
A
3172.3119
22.8176
123
A
3181.3548
18.9008
124
A
3216.1459
12.3825
125
A
3747.3514
14.2185
126
A
3749.6442
32.8095
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880