WebMO Job Summary
179460: 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
-850.816098301 Hartree
ZPE
0.389467 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-850.409219 Hartree
Enthalpy
-850.408275 Hartree
Free Energy
-850.470391 Hartree
C
v
72.817 cal/mol-K
Entropy
130.733 cal/mol-K
Dipole Moment
2.5281 Debye
Server
batch (181825)
CPU time
17594.9 sec
Geometry Sequence Energies
Step
Energy
0
-850.788636027
1
-850.814817040
2
-850.815926238
3
-850.816032079
4
-850.816075363
5
-850.816088455
6
-850.816093272
7
-850.816095715
8
-850.816097440
9
-850.816098199
10
-850.816098301
11
-850.816098301
12
-850.816098301
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.80517
0.02685758025
b
0.18612
0.00620829494
c
0.15914
0.00530833901
Partial Charges
Atom
Symbol
Charge
1
C
-0.345396
2
C
0.112530
3
C
-0.197998
4
C
-0.157895
5
C
0.357290
6
C
-0.268259
7
C
0.117148
8
C
-0.166488
9
C
-0.101474
10
C
-0.273910
11
H
0.134197
12
H
0.130526
13
H
0.122496
14
C
-0.089977
15
C
0.068368
16
C
-0.472802
17
H
0.168058
18
H
0.141289
19
H
0.143694
20
C
-0.273592
21
C
-0.283884
22
H
0.132589
23
H
0.142060
24
H
0.140922
25
H
0.119874
26
C
0.150914
27
C
-0.314135
28
C
-0.286522
29
H
0.138106
30
H
0.135202
31
H
0.146680
32
H
0.130030
33
H
0.104798
34
O
-0.639280
35
H
0.390122
36
H
0.108038
37
H
0.132513
38
H
0.107178
39
O
-0.649909
40
H
0.404919
41
H
0.133946
42
H
0.119884
43
H
0.146512
44
H
0.141638
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
31.9797
0.1448
2
A
64.8309
0.4304
3
A
112.9812
0.2940
4
A
122.5672
0.8021
5
A
129.2665
0.7115
6
A
155.7637
0.5053
7
A
186.4604
0.5150
8
A
221.3533
1.8483
9
A
224.6851
9.8476
10
A
247.4559
0.1556
11
A
258.8206
17.6916
12
A
266.8643
63.4659
13
A
288.7529
9.8887
14
A
302.4606
7.5382
15
A
317.8233
0.6397
16
A
344.8869
2.6162
17
A
359.2442
113.0192
18
A
375.7588
1.6605
19
A
383.0843
8.5875
20
A
408.9589
2.1477
21
A
422.0716
1.3082
22
A
457.7452
2.8906
23
A
467.2293
4.4453
24
A
480.5481
3.7819
25
A
494.3649
1.1609
26
A
510.7814
5.5055
27
A
552.8458
1.0259
28
A
572.2804
2.1926
29
A
585.0229
3.4676
30
A
606.5090
2.2630
31
A
633.5942
2.4891
32
A
683.3911
1.2638
33
A
713.2749
0.1785
34
A
726.7482
1.7715
35
A
747.9437
5.8813
36
A
789.9043
3.5279
37
A
829.8630
14.3477
38
A
835.5881
1.2710
39
A
840.9458
9.0522
40
A
846.4201
5.8965
41
A
858.1706
4.8809
42
A
877.0354
8.4063
43
A
916.2589
0.4858
44
A
938.1902
1.4400
45
A
950.9426
0.1137
46
A
958.2713
0.7615
47
A
974.7264
0.1230
48
A
985.4935
11.0510
49
A
999.7571
9.1285
50
A
1014.0265
22.6905
51
A
1022.5966
5.5485
52
A
1040.6915
2.8436
53
A
1046.1848
5.2571
54
A
1066.5028
1.0515
55
A
1080.3165
42.2900
56
A
1097.7584
17.5003
57
A
1110.5648
13.4380
58
A
1121.1231
2.0071
59
A
1136.7681
4.9197
60
A
1161.3652
0.8599
61
A
1167.8891
17.3866
62
A
1178.3996
4.8864
63
A
1186.9155
36.0124
64
A
1203.1257
10.2925
65
A
1213.3641
133.8642
66
A
1222.6721
31.0991
67
A
1230.3718
26.0451
68
A
1235.2114
31.4123
69
A
1251.8847
24.7235
70
A
1260.6145
2.4964
71
A
1273.8092
2.7689
72
A
1285.7861
6.1700
73
A
1297.4696
4.9177
74
A
1303.6799
31.4746
75
A
1308.7574
3.7251
76
A
1329.8006
6.7243
77
A
1333.2618
10.9122
78
A
1337.7216
14.8351
79
A
1349.2945
4.4653
80
A
1360.3904
8.1020
81
A
1369.7045
14.1234
82
A
1376.7784
12.1317
83
A
1387.2798
2.6891
84
A
1389.8769
2.9642
85
A
1390.1471
14.4195
86
A
1397.5952
0.1444
87
A
1406.9856
4.8151
88
A
1431.6690
3.7626
89
A
1438.7767
3.7365
90
A
1457.4397
7.2893
91
A
1486.1508
56.2634
92
A
1510.6100
2.4556
93
A
1512.1006
2.7782
94
A
1518.8704
2.0298
95
A
1525.3844
3.3582
96
A
1526.9032
1.0711
97
A
1533.4458
3.4203
98
A
1544.5830
2.7074
99
A
1547.0651
2.5887
100
A
1553.0688
69.9265
101
A
1649.7784
10.6816
102
A
1668.7372
97.6041
103
A
2956.0770
4.5302
104
A
2963.5918
5.5218
105
A
2976.5159
60.3575
106
A
3006.3432
24.7740
107
A
3010.8078
9.1103
108
A
3018.7497
39.6199
109
A
3028.6354
48.3744
110
A
3048.6385
20.1750
111
A
3055.6101
30.9727
112
A
3059.3568
45.7926
113
A
3063.4018
34.9634
114
A
3071.0073
12.8799
115
A
3074.5501
34.7723
116
A
3079.0687
44.3260
117
A
3087.1208
58.2778
118
A
3092.4983
8.4082
119
A
3110.6539
65.9107
120
A
3133.2381
28.9283
121
A
3142.9277
20.9873
122
A
3172.1177
22.7391
123
A
3181.4346
18.9951
124
A
3216.1658
12.3499
125
A
3746.8854
14.2125
126
A
3749.6796
32.8146
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT.