GENERAL INFO
Title:
/Dimer/Al_Me_Cl/Insertion/Int2 Int2
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/1209
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 61 H 70 Al 2 Cl 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]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
-1 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3171.63096765
Eh
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
19.3921
-6.7789
-13.8279
24.7632
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-586.2400
-501.2360
-561.7578
23.9450
74.6118
-26.9280
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3171.63096765
Eh
Zero-point correction
1.171609
Eh
Thermal correction to Energy
1.246687
Eh
Thermal correction to Enthalpy
1.247631
Eh
Thermal correction to Gibbs Free Energy
1.061701
Eh
Sum of electronic and zero-point Energies
-3170.459358
Eh
Sum of electronic and thermal Energies
-3170.384281
Eh
Sum of electronic and thermal Enthalpies
-3170.383337
Eh
Sum of electronic and thermal Free Energies
-3170.569266
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.0985
13.6209
22.9726
25.2098
28.4668
32.3740
35.0524
39.0807
40.9771
41.1560
44.7605
47.0589
53.3461
55.5163
57.0762
60.5645
64.0831
67.8547
72.2294
75.3243
78.5329
79.7901
82.4988
91.6826
95.0159
96.6329
97.6689
103.0765
109.0454
110.7387
112.0212
114.6432
118.4108
125.2608
131.0063
142.6556
150.1515
154.7562
161.3678
166.5766
172.8551
173.9302
178.2797
180.3108
184.1761
185.3742
188.1221
191.9220
198.1291
205.0060
206.3272
209.3014
212.5304
214.9837
217.3434
217.7558
225.4444
231.7890
235.9803
238.7434
240.2202
245.3588
251.0810
251.8440
255.6037
261.0590
265.7849
272.8144
276.6328
278.5225
279.8425
283.8970
287.4666
289.4606
297.8921
300.2044
306.1868
321.6850
327.4739
328.8582
330.9372
333.8375
337.8540
345.2389
350.0027
355.2701
357.8867
359.8665
360.9740
369.6299
378.3010
381.7688
386.3007
389.6242
391.3504
399.2176
409.5944
431.7147
435.3519
438.8828
444.6540
449.7115
458.1450
458.8943
466.0316
469.0178
482.3284
494.4566
496.3248
500.4617
503.9261
504.8873
506.8689
511.6184
513.8126
515.8568
518.9248
519.9755
523.2635
524.7694
538.3652
540.1454
544.6012
549.8276
555.4541
560.9210
563.4182
566.6738
568.4638
570.3605
573.2410
573.8554
575.5228
581.6749
583.0474
600.7021
603.8064
606.9030
614.8663
624.2210
647.2879
650.7287
654.5325
664.7890
682.2473
687.4973
693.1055
698.4248
716.2873
749.0289
750.3296
750.9881
758.5256
759.3749
760.1261
765.6347
775.8059
794.6459
803.4950
809.2511
809.7240
811.7816
819.8740
822.5349
827.2313
830.6295
833.5823
834.6991
837.4959
841.6774
843.5131
848.6936
850.4165
855.9406
856.9698
865.8628
867.8938
869.5407
878.6929
890.4476
917.9152
922.0999
931.6983
934.2334
938.5950
946.4674
947.9663
949.4287
957.9857
958.8941
960.4495
962.1122
968.4652
969.4752
975.4226
976.3179
984.2062
986.4993
1006.3620
1008.6714
1009.0459
1012.1704
1012.2747
1015.2729
1015.5808
1017.8445
1020.1246
1024.0952
1028.8890
1030.3119
1030.9169
1031.3399
1031.4431
1031.6445
1032.7922
1033.3381
1035.4927
1036.5175
1037.7407
1038.1208
1040.1090
1040.8396
1048.7510
1050.4243
1054.6053
1057.5246
1058.2854
1062.4741
1063.8598
1067.2996
1071.0761
1074.1082
1124.5335
1145.6100
1155.5921
1156.6299
1160.1191
1166.2887
1169.4744
1173.2521
1194.7061
1196.6839
1211.8553
1218.5488
1222.7765
1229.3756
1231.8472
1238.7426
1241.0056
1250.3395
1252.1462
1253.9817
1257.7014
1259.4093
1260.1043
1266.9970
1269.8210
1272.6960
1274.1602
1283.8835
1289.1567
1300.1791
1301.2635
1303.9395
1305.9438
1309.9690
1313.8880
1316.4091
1323.4943
1327.9045
1328.9995
1330.0123
1331.6912
1332.7501
1336.3429
1338.1158
1342.8962
1345.4222
1346.8407
1350.9289
1352.0733
1353.2630
1361.4867
1369.5158
1369.9640
1373.3073
1375.3067
1375.3905
1377.1926
1378.0319
1378.8205
1379.6870
1379.9614
1381.3163
1383.2363
1384.9165
1385.8373
1393.5870
1400.7264
1411.6389
1418.4779
1418.6919
1420.6624
1421.1043
1422.7939
1425.1627
1442.1707
1446.2677
1447.1039
1447.1674
1451.4965
1452.1203
1452.5396
1456.4336
1457.0928
1457.3989
1458.0750
1458.4292
1458.8045
1459.0646
1460.1535
1460.4424
1460.6095
1460.9665
1461.9657
1463.4891
1463.7932
1464.6519
1467.4760
1471.0346
1474.0159
1475.7952
1476.3855
1476.6562
1477.7739
1478.8239
1480.1189
1481.7258
1483.7696
1485.2627
1490.4750
1491.9034
1497.6702
1498.7517
1499.7757
1506.8155
1569.0640
1569.5782
1570.7985
1574.5736
1576.6403
1602.8415
1610.4615
1611.8006
1613.4453
1616.8024
1617.0301
1619.7263
1960.3227
2943.8098
2945.6244
2948.0784
2949.3970
2950.9295
2951.3090
2952.5781
2954.0564
2954.8848
2956.5181
2961.0126
2962.1507
2965.5487
2970.3844
2972.1165
2975.5322
2977.4246
2987.4684
2991.0570
2993.4729
2996.9125
3004.6868
3004.9467
3005.3377
3005.7416
3008.3555
3012.7337
3013.5763
3017.1526
3027.3467
3029.4565
3030.3930
3031.6101
3033.0095
3033.3870
3036.2472
3036.3874
3037.4653
3039.9953
3040.5271
3040.7051
3042.3314
3043.6636
3045.2790
3048.3334
3055.3062
3059.1370
3059.2242
3061.8862
3065.1593
3065.8565
3069.8808
3071.0674
3072.6458
3074.2454
3074.3183
3074.9582
3075.8451
3078.6481
3080.2685
3081.6906
3082.8251
3085.4346
3086.0723
3090.2327
3093.2115
3094.6183
3115.3943
3140.5950
3174.3725
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
19.4391
-6.7911
-13.7739
24.7733
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-586.7345
-501.1025
-561.6404
24.0186
74.3727
-27.0294
Report data
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