GENERAL INFO
Title:
/Dimer/Al_Cl_Cl/RO/Int1 Int1
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/1137
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 48 H 34 Al 2 Cl 13 N 2 O 7
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:
-2683.99450704
Eh
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
25.7949
-8.9418
-17.3831
32.3651
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-732.5718
-587.2858
-659.5271
49.8517
140.4542
-38.9130
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2683.99450704
Eh
Zero-point correction
0.717887
Eh
Thermal correction to Energy
0.784704
Eh
Thermal correction to Enthalpy
0.785649
Eh
Thermal correction to Gibbs Free Energy
0.613528
Eh
Sum of electronic and zero-point Energies
-2683.276620
Eh
Sum of electronic and thermal Energies
-2683.209803
Eh
Sum of electronic and thermal Enthalpies
-2683.208858
Eh
Sum of electronic and thermal Free Energies
-2683.380979
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-9.7809
9.1855
17.6577
22.8550
23.2789
26.5622
28.7996
35.5654
37.6554
39.4947
41.5197
44.6722
44.9438
47.8543
49.1359
53.4658
58.9354
62.9409
67.2336
71.5524
76.6834
79.5705
81.5359
85.4205
94.4167
102.0256
105.2006
116.8242
120.0237
126.7002
139.1518
145.5287
146.6061
151.7165
154.4739
156.6894
161.7188
162.7780
164.3969
167.1978
180.6994
182.1082
185.2612
187.2520
190.9949
196.0034
206.6313
211.2164
221.1511
228.2540
230.7500
235.0411
239.1878
241.7082
248.2582
251.2290
253.2427
255.8642
264.7196
266.4989
281.4232
284.5279
288.6824
300.6933
304.6437
313.2858
314.5697
318.6356
331.1535
334.9137
336.8584
342.6716
347.5637
350.0934
351.1898
355.4327
359.4826
367.5622
375.0597
378.7835
386.1051
387.8453
389.2943
393.7095
396.6510
399.0576
400.2774
404.1052
410.5190
411.8845
423.1174
426.7228
431.3058
437.8403
453.4936
459.4009
463.5911
475.7499
485.3131
490.2250
494.3934
498.6697
504.9726
510.9374
513.4632
519.8145
520.7406
537.3261
539.8192
544.8578
546.9320
549.4685
553.1623
555.0277
557.7574
562.2650
570.1090
575.5510
581.6737
592.0178
597.6108
609.9685
618.4830
629.9602
631.9792
639.2649
645.5457
648.2624
670.1877
674.6730
704.2912
715.8403
720.2021
728.7432
731.2736
734.4816
735.6784
739.4463
742.3257
743.9581
746.0981
751.6342
755.2804
774.2763
798.7660
809.1233
810.8503
814.9923
815.2409
817.8488
820.5396
821.2702
831.0124
831.3513
834.9357
836.0298
842.4776
843.4789
848.7274
849.0814
849.8606
854.8898
862.8370
867.1450
867.6473
876.6938
878.8333
891.4440
895.3495
906.3780
917.2438
926.5917
928.3826
936.0934
936.6962
938.2461
959.0342
964.1978
967.5025
1000.9665
1007.6435
1034.4431
1035.9034
1043.5409
1047.5776
1068.0184
1079.4937
1081.7784
1089.3666
1090.2574
1093.1572
1096.5653
1099.6798
1100.2200
1107.0049
1115.6020
1150.5238
1151.1466
1151.7407
1155.1993
1157.5829
1160.6007
1165.1111
1183.6497
1196.8967
1202.4187
1205.3601
1210.0471
1212.2879
1215.5550
1220.5898
1226.0264
1234.1286
1244.6018
1247.9830
1249.7401
1258.4503
1263.6287
1283.4531
1288.1979
1291.2351
1295.9818
1298.5007
1302.7732
1309.8371
1315.1707
1318.2295
1318.5377
1319.8964
1324.9411
1327.0372
1331.3535
1335.0101
1336.6996
1341.2241
1345.1867
1345.9578
1353.1153
1361.4286
1367.0358
1373.8197
1374.8909
1391.7501
1395.7514
1408.2422
1409.1549
1410.3789
1411.5994
1418.9559
1420.1260
1440.5428
1442.0126
1446.9514
1447.2832
1453.9158
1456.0199
1457.3015
1458.6083
1460.9306
1468.2983
1472.6290
1473.3769
1478.5152
1483.2563
1483.9761
1492.5623
1545.7770
1547.5345
1548.2866
1549.1737
1553.5252
1573.5124
1584.3763
1587.0681
1589.8361
1591.7962
1596.0239
1598.4451
2918.8250
2931.9597
2935.6273
2939.9859
2967.8084
2969.4136
2975.9012
2982.8927
2989.2282
2999.2279
3007.0828
3014.0817
3022.0116
3028.2304
3030.5518
3033.1040
3034.5775
3042.8233
3052.4238
3060.6117
3078.8357
3134.0934
3135.9953
3150.4436
3152.0581
3153.5260
3162.1100
3166.5754
3173.1772
3173.2382
3174.0362
3176.3728
3176.5797
3180.2090
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
26.3175
-10.6526
-16.8589
33.0199
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-741.6181
-582.1670
-656.8435
57.1588
142.1756
-49.4432
Report data
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