GENERAL INFO
Title:
/Mechanisms/OH_Insertion/Bimetallic/TS_FC_2Al TS_FC_2Al
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/7834
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 58 H 66 Al 2 N 2 O 10
Calculation type:
Geometry optimization TS
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Butanone
Eps= 18.246000
Eps(inf)= 1.901089
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3596.87771483
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
16.4761
15.2732
12.7623
25.8382
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-377.4060
-135.1336
-490.6396
154.4780
-22.3069
58.3271
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3596.87771483
Eh
Zero-point correction
1.144830
Eh
Thermal correction to Energy
1.213714
Eh
Thermal correction to Enthalpy
1.214659
Eh
Thermal correction to Gibbs Free Energy
1.045068
Eh
Sum of electronic and zero-point Energies
-3595.732885
Eh
Sum of electronic and thermal Energies
-3595.664000
Eh
Sum of electronic and thermal Enthalpies
-3595.663056
Eh
Sum of electronic and thermal Free Energies
-3595.832647
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-478.1132
18.4054
21.6323
27.3768
28.6623
31.7303
35.7748
38.7175
42.4598
46.7229
51.5199
57.3742
63.9133
64.5232
70.9015
79.8689
84.3336
85.7323
94.5975
99.4219
100.8597
110.2480
113.0571
115.9878
121.5830
123.1052
125.1321
128.3559
130.0338
133.3266
137.3957
140.3479
152.0006
157.8757
160.3635
161.8210
169.6111
170.6883
178.4957
178.8597
181.5098
183.8628
184.2936
186.2517
192.5858
193.0192
195.2409
198.1266
203.3737
208.9320
214.4123
221.5295
223.8437
224.3548
230.0063
232.3019
233.7572
234.4906
238.6954
245.8461
249.3795
252.1676
253.9993
266.2406
275.1761
279.3954
280.6438
286.3220
287.1334
288.8404
290.7924
296.9896
300.0913
309.0155
315.0246
318.6294
323.6027
330.8920
336.4670
350.6757
354.8704
358.7791
361.6112
371.3763
374.2744
379.8163
381.4579
384.6214
389.0997
395.3376
412.4297
426.4267
427.9750
431.1866
432.9865
436.0697
437.4321
460.1893
462.4644
467.0728
470.2907
477.9975
480.6865
483.4410
508.2450
519.7328
522.2602
523.8921
525.4935
527.8742
529.1101
531.2282
532.5407
542.2124
545.5404
546.1057
549.2636
555.4678
558.7134
574.2353
587.4500
591.1473
592.4946
594.0521
594.9075
595.9862
596.6027
598.5279
601.6055
611.6368
623.8943
630.4524
644.5050
669.7772
672.6495
674.1271
676.3919
695.9656
712.6205
714.2021
721.6487
722.6808
750.9696
763.4767
780.1904
780.3869
782.8499
791.8589
792.7455
795.3234
797.1249
808.1204
866.3618
871.6494
876.1582
876.7325
878.6435
885.2923
889.2322
890.3297
896.1577
897.0499
903.4771
906.3650
910.3492
914.5136
915.4429
919.6369
927.5004
929.7990
931.7926
939.9621
965.2529
966.5271
966.9410
968.9073
978.1242
980.2602
985.1476
987.3534
988.2793
989.5863
990.1713
991.5372
992.3122
1012.2628
1013.5469
1014.6916
1015.3888
1024.1925
1035.9761
1037.2751
1041.6657
1044.7459
1045.1839
1048.4255
1053.0644
1056.6760
1060.4935
1061.2157
1062.5454
1063.4545
1066.1278
1066.4655
1067.1576
1068.0218
1069.1505
1069.8613
1070.4514
1070.5393
1070.6213
1073.2869
1073.7852
1076.3375
1076.5001
1079.3311
1085.8242
1094.6759
1117.6148
1126.3451
1127.2391
1134.2177
1154.0701
1177.0074
1181.6660
1190.5597
1191.5091
1196.9034
1197.3454
1199.2429
1230.0642
1238.0315
1257.3117
1258.8643
1263.5367
1266.6155
1275.6358
1277.0370
1282.2607
1291.6413
1294.1401
1295.5525
1296.7855
1307.5419
1310.0262
1310.4504
1312.2648
1313.0705
1314.0417
1316.1958
1317.3989
1330.0532
1332.6048
1333.5106
1335.2637
1337.0859
1342.4261
1343.4286
1353.0545
1360.6641
1363.6469
1364.4324
1366.0953
1370.5021
1373.1211
1405.3189
1405.8887
1407.3579
1408.5863
1408.9928
1411.9742
1413.9112
1414.2300
1415.7489
1418.1798
1418.5138
1421.1520
1422.0762
1423.8680
1424.1953
1425.0337
1426.4940
1427.3086
1435.1306
1444.7328
1453.5309
1456.2217
1456.8840
1456.9284
1457.6420
1459.2530
1465.1092
1466.1836
1469.4370
1471.8086
1472.0505
1473.9225
1474.4974
1474.6289
1477.6960
1480.9680
1481.3602
1482.1281
1482.5553
1482.9817
1483.4064
1483.7477
1485.7512
1492.5458
1492.6411
1493.6229
1495.6298
1497.1742
1499.3798
1501.7120
1506.4882
1508.0762
1509.0710
1509.7966
1511.0623
1513.1389
1513.4588
1533.4333
1535.4006
1537.3264
1537.5756
1543.5220
1546.3288
1551.3635
1649.8274
1650.2550
1653.7657
1658.8963
1659.0728
1682.2995
1684.0759
1685.1496
1686.8073
1687.6548
1689.1007
1704.1764
1895.9273
3032.6580
3036.7553
3036.9747
3038.4385
3040.6492
3041.4793
3041.8201
3043.0599
3044.0115
3044.5610
3046.7603
3047.9665
3051.3037
3051.9583
3055.4875
3061.4927
3062.0571
3069.9596
3095.5124
3097.0754
3100.2988
3101.8596
3103.0907
3103.4100
3103.6701
3107.0886
3110.0323
3110.4971
3114.6323
3116.1167
3116.6053
3118.1809
3119.0297
3122.3121
3124.1909
3124.2905
3124.7873
3125.8857
3128.4179
3129.9532
3130.4492
3130.9393
3133.2181
3135.8698
3136.3930
3138.9325
3142.1991
3149.7080
3151.2461
3151.6280
3163.8739
3164.2256
3166.6138
3169.5754
3169.9468
3170.7136
3172.4627
3173.4351
3177.8439
3180.9999
3193.3490
3200.4584
3201.8161
3212.9415
3299.9084
3755.2778
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
16.4761
15.2732
12.7623
25.8382
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-377.4061
-135.1339
-490.6397
154.4781
-22.3068
58.3272
Report data
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