GENERAL INFO
Title:
/Dimer/Al_Cl_Cl/Poly/TS_p TS_p
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/1151
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 55 H 44 Al 2 Cl 13 N 2 O 10
Calculation type:
Geometry optimization TS
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:
-3182.27474023
Eh
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
22.3834
-11.4209
-15.7091
29.6350
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-806.4527
-655.2125
-696.2425
88.0378
111.7781
-56.1721
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3182.27474023
Eh
Zero-point correction
0.882110
Eh
Thermal correction to Energy
0.956769
Eh
Thermal correction to Enthalpy
0.957713
Eh
Thermal correction to Gibbs Free Energy
0.771997
Eh
Sum of electronic and zero-point Energies
-3181.392630
Eh
Sum of electronic and thermal Energies
-3181.317971
Eh
Sum of electronic and thermal Enthalpies
-3181.317027
Eh
Sum of electronic and thermal Free Energies
-3181.502743
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-182.3038
-22.5914
-14.9645
-8.0970
16.5169
17.7015
18.8285
23.2461
25.7787
29.8887
33.0144
33.8811
38.7262
41.1468
42.5638
47.0714
52.2482
54.0298
60.3594
64.1668
64.5991
72.1367
74.0725
78.0491
81.0998
82.7753
89.2681
92.9792
95.2525
98.4288
101.8403
105.7731
115.3744
124.1314
127.5395
133.6784
137.0772
139.8955
144.8841
147.0912
151.3125
154.1423
155.3314
158.3616
160.9241
165.2855
170.9556
174.3612
182.0427
183.7279
186.4933
190.4727
192.5741
196.7288
201.8352
206.0685
215.5420
225.4321
226.2483
228.0811
229.5171
232.4141
240.9838
241.5679
247.6370
250.9569
256.0602
260.1792
267.1913
267.3720
271.4928
274.6303
283.0617
298.1366
304.3139
305.9064
310.3102
316.0550
322.2502
328.0374
333.0603
336.2753
337.5254
344.5767
349.5635
352.3636
353.6848
353.9145
358.4924
359.8374
361.9163
370.6643
374.4406
375.8803
383.2692
386.5437
392.9564
393.7657
395.7881
397.4170
398.2506
402.5267
406.0783
411.6591
414.8323
421.0743
426.5434
433.4316
448.0843
461.2380
462.6562
466.1697
478.3641
485.6556
488.3276
491.1155
493.6141
499.5284
500.4252
502.7191
510.2055
512.9640
517.6798
518.6796
523.5446
538.9068
539.6571
543.9288
544.9159
547.8865
548.3028
561.2075
562.4964
569.6459
572.9392
579.8852
585.0462
587.2610
592.1835
599.7161
630.8413
633.9363
634.5334
643.0609
647.5177
669.3921
671.7173
679.7553
703.8125
710.5804
711.8399
714.7733
724.9624
730.2733
732.1167
733.3086
733.7576
736.6613
743.3378
747.6811
748.2144
753.8552
765.5715
771.8903
797.9811
800.9565
804.5959
807.0572
808.7738
812.2274
813.6962
815.4784
819.9216
820.7583
824.5518
829.6199
833.8656
834.2020
835.3548
839.1022
844.9084
845.3545
848.8626
849.6707
850.1000
856.9328
865.5150
868.6379
869.4013
874.0601
881.0869
889.8023
892.2062
895.7962
898.2740
915.7298
917.9473
927.2665
929.4540
933.3711
933.4486
935.7522
946.7001
955.2063
970.7085
982.7465
1007.3547
1008.9003
1010.6724
1013.3838
1025.4007
1038.4127
1045.5460
1050.2667
1050.8096
1053.8196
1059.4063
1069.0808
1071.7769
1072.6036
1078.3009
1091.2472
1094.4379
1097.0184
1099.8424
1099.9661
1107.1717
1125.9935
1134.0276
1148.5260
1150.4920
1152.9309
1153.4229
1154.1364
1154.9244
1157.7873
1159.7679
1162.1394
1190.4791
1205.0313
1205.5037
1206.8461
1207.6807
1214.4871
1216.0563
1219.3251
1231.3901
1232.4245
1241.7587
1243.0945
1250.3156
1259.1104
1265.1218
1269.4812
1279.5110
1286.3412
1291.7036
1300.2394
1301.4546
1303.5468
1306.6657
1308.2358
1310.9994
1312.4065
1313.2806
1316.0061
1317.5137
1322.1804
1324.5027
1327.9615
1330.0409
1331.4564
1338.5317
1341.5466
1343.2742
1346.4474
1349.9597
1355.2490
1358.8746
1362.7130
1365.0848
1366.3974
1371.4646
1374.4654
1381.6424
1382.4079
1390.6204
1392.7002
1405.3203
1408.3774
1411.0708
1411.8980
1413.6900
1419.8745
1421.5292
1437.5802
1439.0763
1440.1078
1444.2864
1444.6352
1450.0369
1450.8045
1453.0841
1454.4456
1461.0575
1462.6982
1463.8584
1465.2862
1466.9324
1471.1532
1477.0971
1479.2500
1483.3662
1485.0273
1491.8485
1542.2501
1545.4945
1546.9636
1547.5207
1549.4133
1572.3357
1587.0813
1587.3440
1587.4835
1593.3454
1594.1541
1595.6327
1636.9859
2943.5480
2950.5151
2957.5476
2957.8359
2964.0285
2969.0183
2973.2510
2979.0314
2982.4881
2983.3677
2994.8598
2997.3307
2997.4828
2999.4876
3025.8726
3037.1422
3042.3039
3043.4314
3045.2602
3045.4911
3046.7591
3053.8529
3053.8963
3062.7303
3065.4914
3065.6578
3070.6845
3073.6910
3075.1635
3076.2064
3123.1864
3130.4902
3134.3704
3135.5255
3140.4913
3153.5392
3154.4597
3170.0947
3171.4960
3172.3284
3173.1388
3175.4314
3181.8600
3238.5242
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
23.5955
-12.6652
-14.8032
30.5989
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-807.5608
-651.7970
-690.8511
84.9673
118.5156
-63.5297
Report data
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