GENERAL INFO
Title:
/Mechanisms/OH_Insertion/Bimetallic/TS_FC_H TS_FC_H
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/7827
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:
-3596.92970039
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.3223
10.5647
5.1801
13.3573
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-400.6644
-210.7787
-437.0779
59.7702
3.8573
6.5533
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3596.92970039
Eh
Zero-point correction
1.143359
Eh
Thermal correction to Energy
1.211809
Eh
Thermal correction to Enthalpy
1.212753
Eh
Thermal correction to Gibbs Free Energy
1.043281
Eh
Sum of electronic and zero-point Energies
-3595.786341
Eh
Sum of electronic and thermal Energies
-3595.717891
Eh
Sum of electronic and thermal Enthalpies
-3595.716947
Eh
Sum of electronic and thermal Free Energies
-3595.886420
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-1071.2862
17.2547
22.5176
27.7686
31.0799
32.5582
34.6589
38.5516
43.2945
47.1598
52.0171
60.2509
60.7569
64.4573
71.1234
71.8637
74.6135
81.3027
91.7155
95.8642
96.3692
99.1821
101.1170
102.1669
112.4599
113.0411
123.3031
134.7127
141.0420
141.5634
143.8882
149.9353
152.7798
158.1494
161.2977
163.2635
165.0019
170.5514
172.7691
175.8502
178.1044
178.2179
181.4816
182.7139
187.9005
192.3396
195.8107
198.6836
201.2036
207.5821
211.9830
214.8770
217.8442
218.8735
224.2350
226.6399
230.2399
231.9946
235.5595
236.5984
241.4760
243.2405
250.6873
273.7936
275.4939
278.9463
280.5529
281.6904
284.4813
284.9011
293.1463
301.5979
306.7535
308.0455
312.9356
317.2686
322.1909
330.7181
352.9156
353.8627
355.6708
359.1555
368.6009
371.9020
376.0937
380.7154
381.7914
386.5093
395.3998
418.8795
428.3180
429.6379
433.7797
434.5478
439.2359
444.8774
465.4345
467.6125
468.9371
477.1502
477.3227
501.1228
519.7159
523.9113
525.3156
525.8242
528.5741
529.3840
533.2257
535.7639
541.4770
544.0352
546.0128
546.9147
553.9535
561.2688
568.9943
582.1480
591.9184
593.3784
593.6155
593.9708
595.6352
596.2070
597.1051
598.1113
603.8542
611.9850
637.7564
639.9051
657.4558
673.2291
675.1624
686.3500
689.6114
692.3055
711.7620
717.4352
718.0451
721.3944
731.4553
769.6842
778.3083
785.2989
786.0613
791.0788
791.6407
794.0421
797.1969
864.4634
871.8508
873.0479
879.1470
880.0213
885.7903
886.4989
888.7761
890.8459
896.0322
896.7814
897.6960
899.6456
908.5348
912.2594
920.9919
929.5919
931.1851
932.6262
937.3446
942.7833
944.3664
962.4633
965.1476
966.1286
967.1719
977.4569
978.3201
981.8642
984.5992
985.5052
987.1246
987.8117
989.1959
989.7289
1010.1097
1011.1210
1013.4433
1013.5331
1033.2968
1036.2309
1037.1309
1037.7408
1038.9526
1041.2669
1041.8019
1051.4523
1053.2051
1061.6267
1063.0982
1063.8227
1064.6752
1064.9050
1065.4934
1065.9828
1066.1221
1067.3630
1067.6776
1069.0204
1069.6038
1071.2733
1072.4608
1073.2095
1075.1912
1077.3328
1078.6571
1082.8042
1112.7186
1121.7988
1125.9059
1127.0938
1129.2862
1142.1688
1178.2579
1187.3875
1189.4313
1195.7596
1197.2129
1198.2481
1200.5082
1201.7204
1207.0246
1254.8249
1259.9531
1260.7925
1262.8943
1278.1352
1279.3475
1283.1341
1290.7925
1293.4899
1295.7979
1300.1168
1300.5674
1306.3962
1306.7573
1308.8033
1310.0356
1310.6959
1315.0569
1315.9293
1319.2073
1330.2301
1333.0436
1334.0386
1335.8994
1340.4117
1342.6552
1358.3262
1359.8529
1360.0230
1360.8928
1364.2102
1365.1694
1369.6975
1402.0367
1403.1184
1403.7779
1404.1905
1406.4826
1408.1703
1408.9328
1409.5373
1410.6614
1411.5732
1412.7515
1414.6488
1415.7423
1418.7018
1420.4718
1420.9088
1422.8687
1424.1519
1424.7947
1434.9095
1446.1324
1452.2656
1454.9504
1455.1970
1456.4310
1456.9077
1459.0647
1462.9169
1465.7866
1467.0618
1468.2225
1469.5024
1470.2644
1470.4420
1473.5920
1474.4805
1475.7074
1476.2807
1478.7730
1479.9256
1480.2987
1480.7663
1481.5714
1482.6364
1483.2762
1484.4821
1486.4932
1494.3551
1497.2077
1501.7762
1503.4064
1506.7186
1506.7901
1507.4836
1508.6379
1508.9339
1510.0750
1510.6407
1532.2275
1532.7474
1535.4774
1538.4923
1539.3884
1545.9671
1549.7195
1651.6826
1654.2738
1655.9591
1656.2456
1656.8456
1679.5561
1685.5132
1685.9203
1686.2504
1686.4699
1688.0056
1688.5440
1927.2582
2067.7743
3036.2158
3037.7798
3039.3596
3040.4317
3040.5051
3043.2056
3044.6384
3044.8617
3046.3711
3047.9987
3048.4491
3049.6471
3049.8538
3053.6262
3054.1583
3055.3357
3056.0823
3060.0927
3063.8689
3093.5122
3099.7231
3100.5325
3100.8299
3101.7788
3105.6564
3105.8466
3105.9951
3107.2741
3107.6682
3108.8449
3111.3397
3114.7536
3117.3426
3118.9459
3120.7796
3122.6784
3124.5565
3124.8353
3126.6889
3128.1458
3128.7156
3129.5561
3130.0258
3134.9019
3135.3175
3137.9733
3139.4784
3140.1854
3144.4329
3145.5956
3147.2635
3156.6537
3166.3216
3167.4927
3168.2262
3168.5165
3170.7835
3171.8091
3178.0069
3179.2643
3179.5641
3181.4634
3185.7380
3188.1322
3219.6145
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.3223
10.5647
5.1801
13.3573
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-400.6644
-210.7784
-437.0781
59.7701
3.8573
6.5535
Report data
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