GENERAL INFO
Title:
TS4b-cis
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/548
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 49 H 62 Al 1 Cl 1 N 1 O 9
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:
-2652.72779635
Eh
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-13.8657
-43.9059
7.4538
46.6427
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-458.8516
-852.7458
-424.1167
-116.8047
17.2984
59.8538
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2652.72779635
Eh
Zero-point correction
1.005183
Eh
Thermal correction to Energy
1.066514
Eh
Thermal correction to Enthalpy
1.067458
Eh
Thermal correction to Gibbs Free Energy
0.909306
Eh
Sum of electronic and zero-point Energies
-2651.722613
Eh
Sum of electronic and thermal Energies
-2651.661282
Eh
Sum of electronic and thermal Enthalpies
-2651.660338
Eh
Sum of electronic and thermal Free Energies
-2651.818490
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-209.5352
-20.7916
-10.4955
11.5690
13.2711
20.7005
23.1392
26.5327
34.0386
39.5159
44.2156
46.2608
52.4544
52.8144
57.6445
62.5424
64.4948
68.5114
71.0620
72.5483
82.7264
86.1139
94.4123
100.1088
100.7906
103.8094
123.4553
125.0289
129.1268
138.2002
145.2877
152.0393
154.0762
160.1332
164.8415
165.7872
169.1822
171.2083
174.8260
182.3003
190.9653
201.3381
205.4851
206.3966
211.1162
213.3706
215.1776
216.6609
220.0109
226.1043
229.3084
235.6596
247.7089
254.7066
259.7937
263.1423
266.5732
271.8075
277.5795
281.0841
287.5932
297.1948
302.3816
305.4016
315.9114
321.6798
324.0689
332.3492
334.9958
336.1606
340.2331
351.9285
356.2971
359.9289
366.6754
369.2017
375.7162
384.2391
392.1048
406.2260
410.3067
412.6070
417.7638
425.6325
432.6483
444.5430
452.5931
452.9718
455.5051
471.3068
488.0750
491.7433
492.8918
501.6535
506.9489
507.6959
511.2171
515.5994
518.7304
523.5578
528.2482
538.1238
554.4613
559.3309
563.9141
566.6746
567.0123
571.1952
575.7707
578.6692
599.4009
600.0150
611.4287
620.5043
629.7531
652.9430
662.7625
667.4123
683.9622
687.5431
689.9799
694.9439
698.5043
714.6104
744.0715
748.1847
752.3642
755.2668
761.1317
769.6653
775.9589
791.9685
812.0747
814.3144
819.6173
822.9519
830.4210
832.1080
833.9333
837.2606
847.0242
851.5906
853.0071
853.8455
859.2308
867.1040
875.7419
881.6716
884.2711
891.0013
906.0460
918.9162
929.5202
930.4961
932.9039
938.2539
946.7411
949.0754
956.0994
958.2151
962.8567
963.0177
981.3402
981.7843
982.2588
985.6708
993.0307
1010.5965
1010.6613
1012.2666
1012.5459
1017.2047
1019.3995
1025.6129
1025.9974
1029.5633
1029.5743
1029.9614
1030.2618
1033.4405
1034.8857
1034.9843
1036.1584
1040.5040
1042.0687
1044.2317
1045.9820
1049.5108
1058.8142
1065.0227
1070.0398
1076.5425
1097.6072
1106.3020
1119.3462
1129.2898
1147.6404
1154.2069
1160.2366
1160.4925
1160.7939
1169.7371
1170.6788
1198.9587
1209.2626
1215.8039
1222.5013
1227.4211
1229.5501
1231.2032
1236.7450
1243.6361
1256.6162
1257.0385
1260.2863
1261.6183
1262.9192
1275.0947
1276.6987
1278.9423
1279.8377
1287.7410
1289.3846
1295.5306
1308.8968
1313.5504
1317.1509
1319.5262
1319.8278
1328.8449
1334.1369
1336.0190
1337.7514
1344.5895
1348.3952
1351.6163
1364.2946
1366.0569
1367.1267
1368.9437
1370.8661
1375.9616
1376.8311
1376.9022
1377.6239
1378.1893
1378.8802
1379.3363
1380.2319
1381.2220
1382.7328
1384.3135
1391.3718
1404.9865
1411.5139
1419.0511
1419.6606
1420.1397
1422.4890
1440.9812
1442.9674
1447.6578
1449.2464
1450.7832
1452.8350
1453.8758
1455.5939
1456.7402
1456.9043
1457.6090
1459.4959
1459.7024
1461.4169
1463.8328
1467.0218
1468.6855
1469.2589
1471.4301
1473.0726
1475.0458
1476.0816
1476.4561
1477.6702
1478.2194
1480.0750
1481.0926
1487.0992
1490.9813
1492.0859
1494.7665
1500.3897
1566.4775
1566.7672
1569.0486
1614.1273
1614.9100
1616.8997
1652.2664
1667.5100
1760.8974
2081.4072
2923.9920
2938.0627
2942.9418
2947.4315
2947.9987
2948.9576
2950.4778
2958.9095
2966.6932
2968.7496
2972.4921
2974.2088
2981.1824
2981.2946
2990.0557
2992.7269
2993.3754
2996.0589
2996.6813
2998.9995
3011.4255
3014.4539
3018.9318
3022.9732
3025.5871
3025.7281
3029.1424
3033.4212
3033.9422
3034.4600
3034.8736
3036.0730
3037.7662
3041.8742
3042.3442
3048.7086
3049.1408
3050.9098
3052.4166
3056.4028
3056.4345
3061.4486
3063.4057
3066.6989
3067.5560
3068.0587
3071.4388
3071.6301
3071.8504
3072.2774
3075.8232
3075.9194
3077.0912
3079.4712
3089.5301
3094.6647
3097.7050
3098.9873
3123.6299
3140.3811
3169.3863
3189.4424
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-14.0759
-44.0908
7.3830
46.8683
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-460.8606
-855.0960
-424.1258
-118.9464
17.6971
58.7729
Report data
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