GENERAL INFO
Title:
/Dimer/Al_Me_I/Insertion/Scan Scan
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/1194
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 61 H 70 Al 2 I 1 N 2 O 9
Calculation type:
Geometry optimization Minimum
Method(s):
RB97D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(calculation did not converge)
MOLECULAR INFO
Charge / Multiplicity:
-1 1
Frozen section
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3167.21444498
Eh
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
19.5433
-6.4704
-14.2407
25.0321
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-586.8964
-502.3626
-565.4223
23.7120
77.2429
-23.3213
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3167.21444498
Eh
Zero-point correction
1.178775
Eh
Thermal correction to Energy
1.253739
Eh
Thermal correction to Enthalpy
1.254683
Eh
Thermal correction to Gibbs Free Energy
1.067610
Eh
Sum of electronic and zero-point Energies
-3166.035670
Eh
Sum of electronic and thermal Energies
-3165.960706
Eh
Sum of electronic and thermal Enthalpies
-3165.959762
Eh
Sum of electronic and thermal Free Energies
-3166.146835
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-43.9444
6.2152
11.9185
18.9705
21.1537
28.2056
33.3373
37.9524
38.5356
40.3866
41.0905
45.0140
50.9946
53.4697
58.1007
60.6853
63.1314
67.2127
71.2171
72.4693
73.4132
76.8555
80.8540
85.4022
91.0565
92.3541
94.3776
96.2700
100.0412
105.1223
107.1067
110.3419
113.9489
120.1991
126.0487
130.0668
137.4079
147.1535
152.0306
154.8714
159.4237
165.7849
171.2803
175.2616
180.0874
183.3673
186.9310
188.1107
192.4856
196.9566
200.4095
205.1664
205.9971
209.8108
215.7294
225.9364
229.8993
233.9958
235.5436
238.3815
241.5611
243.2489
249.6357
251.6225
252.9978
259.5933
261.3625
266.2487
271.5022
276.2285
277.2847
279.2400
280.2467
283.4610
286.4068
290.0837
291.8107
300.9642
310.6790
318.0113
325.0905
329.2192
335.2577
338.9539
340.9249
346.6481
351.0852
355.6207
360.3837
364.6913
366.3582
373.3902
379.7863
387.3233
387.9031
390.6807
395.4918
411.3821
418.7220
428.6965
441.8688
445.8359
452.6714
457.3012
460.5631
465.4132
469.1086
481.7792
494.3366
500.7492
501.2854
503.3888
505.1856
506.6000
508.6793
515.1936
515.5387
516.6139
520.5985
524.2823
528.4813
537.1031
541.1823
549.2114
551.9064
560.6184
565.2713
566.0713
567.8146
568.6775
570.8939
573.9047
575.0741
578.1460
582.4470
599.5881
605.8455
610.6486
615.6704
619.7230
621.4762
632.9876
648.5488
650.7949
650.9844
679.3839
683.0523
691.4792
694.1543
697.7813
738.7684
746.3311
748.5306
755.1171
756.4592
765.1747
773.4455
789.9059
807.0137
808.4005
810.4817
818.5163
822.9407
825.4503
830.3790
831.9185
836.5481
838.1484
839.1505
841.2644
847.2439
848.4278
853.4387
853.6766
855.8399
857.6054
858.0960
869.6791
877.0367
888.5923
927.8499
930.1643
942.2422
946.4485
950.2726
956.7226
957.6106
960.9491
964.6472
964.7459
966.4110
970.9591
975.6993
976.4198
983.9573
985.3297
992.7965
996.3134
1021.6903
1023.7313
1025.4311
1026.5845
1027.8518
1028.6825
1030.7428
1032.8538
1036.6512
1042.8866
1044.5409
1046.1871
1046.9343
1047.6340
1048.0079
1048.1821
1048.5522
1049.1264
1049.7761
1050.4901
1050.8055
1053.2306
1055.1902
1057.8355
1060.7026
1062.9182
1066.4705
1067.1425
1068.5700
1069.7715
1072.9508
1076.5933
1084.6952
1090.6840
1118.4684
1153.4769
1157.7474
1167.3030
1171.9830
1173.2492
1174.6393
1181.2946
1184.2134
1205.7644
1208.9743
1231.9212
1236.0724
1243.3915
1245.8641
1252.2519
1256.0613
1256.4122
1265.7507
1267.8836
1268.4943
1270.6775
1272.8909
1281.6308
1282.0091
1284.8101
1288.3503
1292.7104
1297.8484
1310.3754
1311.3949
1316.8298
1318.9906
1322.8018
1324.6291
1327.8715
1335.1622
1337.9461
1341.8068
1347.0653
1347.8659
1350.5324
1354.8111
1356.2619
1357.4366
1360.8133
1361.7239
1362.2898
1368.3064
1368.5582
1374.8078
1384.8340
1392.6627
1397.3661
1399.8136
1402.4977
1405.8147
1407.5195
1407.6507
1408.5288
1408.6015
1410.2936
1410.6140
1411.2027
1412.1917
1413.8425
1415.6187
1416.3767
1436.0848
1437.7379
1439.4956
1439.6085
1440.9459
1443.7326
1466.7591
1469.7441
1473.7427
1473.9850
1477.0638
1478.4939
1479.3860
1482.6179
1484.7059
1484.8536
1485.5664
1485.9100
1486.4596
1486.6203
1487.4091
1487.4477
1487.8477
1488.4723
1488.7542
1489.2297
1489.5600
1491.4308
1495.5062
1496.7944
1499.2528
1502.1134
1502.1901
1502.4262
1503.7428
1505.2103
1506.2012
1506.3628
1507.7971
1508.5941
1513.2381
1514.8358
1523.0387
1524.2281
1527.2245
1532.9292
1587.2006
1587.9589
1588.3382
1589.3482
1590.0471
1612.3189
1626.6201
1628.5121
1630.4498
1633.8142
1634.0835
1636.4302
2227.4599
2938.1484
2950.4661
2954.1418
2955.0001
2959.0833
2959.3194
2961.2754
2962.9376
2963.8714
2964.7385
2966.1911
2969.8067
2970.5069
2976.4941
2984.2526
2985.0316
2989.9178
2995.4052
2995.8293
3003.4914
3008.1175
3010.1199
3014.0128
3016.8366
3018.1025
3020.8565
3021.0304
3021.7692
3029.8283
3034.6545
3040.3171
3043.0027
3045.6986
3045.9208
3047.4062
3047.4283
3048.0428
3048.5744
3050.4161
3051.0876
3051.1915
3052.5683
3054.9407
3058.6215
3060.4243
3065.0365
3072.7853
3073.2756
3077.0823
3080.0267
3080.4695
3081.4036
3081.4987
3084.8784
3085.4708
3085.9071
3088.2760
3089.7782
3090.9672
3092.8711
3097.9462
3098.8663
3099.1673
3102.0773
3102.2030
3105.7008
3106.9988
3131.7296
3167.2040
3211.6050
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
22.1121
-6.8593
-16.4741
28.4146
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-607.3086
-508.2468
-578.9690
30.1619
95.8369
-27.1634
Report data
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