GENERAL INFO
Title:
/Dimer/Al_H_I/Poly/Product Product
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/1010
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 55 H 56 Al 2 I 1 N 2 O 10
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:
-3006.20214293
Eh
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
23.4102
-10.4738
-21.6740
33.5783
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-603.4224
-455.1302
-606.7607
59.2068
125.1752
-61.6547
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3006.20214293
Eh
Zero-point correction
0.997612
Eh
Thermal correction to Energy
1.058034
Eh
Thermal correction to Enthalpy
1.058978
Eh
Thermal correction to Gibbs Free Energy
0.903161
Eh
Sum of electronic and zero-point Energies
-3005.204531
Eh
Sum of electronic and thermal Energies
-3005.144109
Eh
Sum of electronic and thermal Enthalpies
-3005.143165
Eh
Sum of electronic and thermal Free Energies
-3005.298981
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-10.9117
6.4504
21.3615
22.7181
25.1548
31.6586
36.5496
41.9358
45.2667
46.9388
50.8690
55.1091
58.7618
60.9685
62.0085
66.7722
74.5467
78.6584
80.4530
90.6032
95.3620
97.9970
106.9965
108.9468
113.6538
116.9494
121.4524
124.7183
128.1583
136.0185
141.2974
148.0251
153.7499
157.1248
169.0769
174.9197
180.8921
188.3792
197.4446
206.5176
220.4012
223.8611
226.8087
241.3649
244.0119
247.8938
252.8011
253.9985
256.8032
261.3053
275.1175
278.2342
280.6470
292.4674
298.4659
302.3455
311.4994
319.9755
324.0995
329.1715
342.4024
346.6940
352.8047
355.7655
364.3009
368.0886
381.6882
385.0095
386.9603
389.7305
406.0172
417.0661
422.2686
431.6863
438.3001
442.2634
445.3394
450.8092
459.5187
461.6297
464.8923
467.6778
473.7071
482.2057
485.5190
494.5056
499.7786
505.0193
519.2335
520.9854
527.1693
528.8922
532.4138
536.1219
538.9202
541.0020
541.7370
547.4449
554.9933
560.5275
578.9256
594.0174
595.2977
601.6228
604.1835
606.8789
620.0478
624.6056
626.3828
630.0381
631.3015
640.6317
645.9251
647.5814
654.6726
656.0853
668.4909
670.8148
689.4360
708.9533
710.2169
713.8308
713.9649
720.0663
725.9046
730.0673
731.8788
734.1747
736.1061
738.6345
749.3100
757.3099
763.1414
780.9131
785.4293
787.6764
792.2253
793.3565
799.1327
806.3873
811.3199
816.9484
821.1773
824.3070
825.7366
827.5753
838.6621
840.5475
847.5678
851.2577
851.7656
863.0354
863.4661
870.4469
871.8838
877.9179
880.6722
884.4620
884.5264
888.5053
890.8008
894.3653
894.3916
898.6726
900.5473
901.9883
902.9053
910.7771
915.3978
918.6778
920.0147
921.3014
923.9618
924.5633
929.5801
931.8047
941.4531
950.5359
953.7825
960.2976
962.2756
990.6781
995.9075
1001.6173
1019.9363
1023.0917
1026.1400
1031.8261
1032.6440
1033.2958
1033.8805
1035.9303
1037.6068
1038.3760
1046.7210
1049.7889
1056.7101
1058.0398
1059.6443
1072.4420
1084.1893
1091.0842
1105.7338
1107.6856
1108.5310
1109.1018
1114.1489
1115.2868
1118.2504
1128.6070
1132.1067
1143.8847
1147.8980
1147.9958
1149.8385
1151.3945
1152.9625
1156.4436
1158.3168
1169.9688
1184.1495
1187.1640
1189.3929
1196.4105
1197.4562
1198.9475
1202.1853
1207.1751
1220.8563
1222.6469
1230.9960
1233.1037
1240.8161
1250.0611
1256.2820
1257.8346
1259.5206
1269.3841
1272.1414
1273.7162
1275.6351
1277.6537
1285.8311
1287.0732
1288.4639
1290.1121
1296.5996
1302.4117
1303.8523
1310.1352
1314.4163
1314.9410
1315.7489
1327.0849
1333.1438
1333.6572
1335.0620
1338.1916
1339.1160
1344.3839
1345.4001
1346.0460
1348.9048
1350.2592
1350.4817
1351.1819
1354.5277
1357.6075
1358.8376
1360.8175
1368.4241
1370.0994
1372.9482
1375.2570
1379.4763
1402.6521
1406.4867
1440.2206
1443.3487
1448.2234
1450.9992
1454.8525
1456.0694
1456.3248
1457.1903
1461.2736
1462.1974
1463.5890
1464.4953
1464.8735
1465.0243
1466.9546
1467.7456
1473.9654
1476.5715
1478.6627
1479.0697
1482.9062
1485.8598
1488.9006
1490.8305
1494.5377
1501.4557
1561.1291
1567.0607
1568.6034
1569.2281
1579.7561
1588.0151
1602.6373
1603.8020
1608.1729
1609.3599
1610.1439
1613.1362
1753.6382
2822.8808
2911.9127
2925.9369
2937.4109
2956.2556
2957.0895
2957.2437
2962.3060
2968.4800
2973.0439
2973.5887
2977.6787
2978.7154
2996.1514
3004.7861
3008.3658
3010.8362
3021.9507
3022.7985
3025.1956
3027.8252
3028.1552
3028.6017
3034.2628
3036.6991
3037.9362
3039.1620
3052.2557
3076.7909
3079.6522
3089.4809
3091.5090
3092.1703
3092.3723
3093.7434
3094.4832
3095.7388
3096.9851
3099.0210
3101.4269
3110.5252
3111.2782
3111.9407
3120.2621
3121.9130
3122.2900
3125.0843
3125.1069
3128.9413
3129.4467
3133.0671
3137.8346
3138.3533
3146.6750
3170.7496
3182.8220
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
23.4345
-10.4303
-21.6766
33.5833
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-603.4799
-455.1562
-607.0504
59.0138
125.0604
-61.4864
Report data
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