GENERAL INFO
Title:
TS1b-cis
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/284
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 37 H 46 Al 1 Br 1 N 1 O 4
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:
-1808.13363121
Eh
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.9294
3.5414
-17.6635
18.6773
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-323.6764
-315.8117
-388.5654
-9.1784
-37.6779
6.9667
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1808.13363121
Eh
Zero-point correction
0.735499
Eh
Thermal correction to Energy
0.780606
Eh
Thermal correction to Enthalpy
0.781550
Eh
Thermal correction to Gibbs Free Energy
0.654624
Eh
Sum of electronic and zero-point Energies
-1807.398132
Eh
Sum of electronic and thermal Energies
-1807.353025
Eh
Sum of electronic and thermal Enthalpies
-1807.352081
Eh
Sum of electronic and thermal Free Energies
-1807.479008
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-336.1594
-15.4301
-10.6618
10.1287
22.1498
23.2215
24.6469
25.6446
30.3068
36.0224
36.5998
45.7512
46.6792
57.5755
61.7122
74.9398
88.2787
98.9750
101.8260
118.4661
123.7684
139.4624
142.8927
146.7477
154.7363
157.7950
163.3637
165.9938
169.4423
173.8339
185.3237
188.8321
190.6851
193.3746
195.6118
202.7556
213.1785
216.2213
223.2776
257.7076
262.4081
265.4571
268.6766
272.5767
276.5224
282.2328
292.9167
296.5554
328.0592
334.3278
337.5620
338.1918
347.9788
361.4908
363.1395
372.6420
406.5971
414.1964
417.4807
421.8466
445.7546
448.2515
448.7412
462.4144
493.0689
496.2383
507.4426
508.4622
511.2495
517.8741
519.2252
521.1247
533.8632
547.2921
550.7995
567.1311
568.6624
569.9802
571.0789
572.6080
599.8305
629.4876
631.5325
639.9350
652.2152
694.1952
695.7480
711.0678
727.0447
754.8448
766.5578
768.4165
778.7967
820.6813
829.3404
833.8792
836.6322
843.0397
846.6878
849.4617
855.0961
855.9568
856.6163
858.2330
866.4195
867.6536
887.1995
893.2313
931.7746
935.5902
936.2553
945.4135
956.7394
957.2238
957.9770
962.8227
978.3613
982.9863
983.5091
1009.5595
1010.4454
1012.0534
1013.2442
1016.2185
1017.0525
1017.9055
1030.9008
1031.0902
1031.5126
1031.7058
1031.7227
1033.3906
1034.0931
1035.4981
1042.8802
1045.6721
1054.8091
1067.6587
1071.6389
1088.6572
1100.5124
1158.3340
1158.7225
1159.1485
1159.8866
1178.0469
1221.5847
1224.2859
1226.0058
1237.7541
1249.7798
1255.9266
1256.4826
1274.0604
1275.9746
1278.8033
1280.1927
1284.0882
1291.8611
1295.8495
1311.8819
1318.6096
1318.7788
1322.3210
1338.9260
1339.8645
1341.3247
1342.9920
1347.4152
1360.6418
1363.7094
1370.4872
1372.9025
1374.7078
1378.0908
1378.3400
1379.3700
1381.9816
1382.5108
1382.7891
1389.5191
1416.4841
1417.7173
1419.2514
1420.0691
1421.4531
1433.7448
1442.4055
1443.2470
1446.0023
1449.0169
1453.1284
1453.6196
1454.4509
1457.2858
1457.5352
1457.9581
1459.8793
1461.2755
1465.5712
1466.6155
1468.2269
1471.3901
1472.6460
1477.6968
1477.7489
1479.0466
1484.5619
1487.9682
1488.4098
1500.5026
1569.6228
1570.7726
1571.5680
1612.9441
1613.8033
1616.0615
1662.8132
2937.1568
2937.7501
2943.1445
2951.6142
2952.0253
2954.2693
2965.6580
2969.1051
2972.6959
2975.0504
2982.6607
2986.9485
2991.3055
2992.8086
2996.9197
3000.3545
3001.8494
3002.0610
3021.2189
3021.4680
3022.8059
3024.7810
3026.2459
3026.5672
3028.9048
3037.4314
3038.3674
3038.4108
3039.3476
3043.7201
3051.3437
3052.3371
3054.5341
3059.0432
3059.6048
3063.8763
3071.4755
3074.9564
3075.6542
3075.9008
3078.0769
3078.9012
3081.3778
3093.4201
3145.7244
3224.9011
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.5182
2.6124
-18.1251
19.1257
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-325.4287
-315.8108
-391.0894
-11.7338
-41.6124
0.8437
Report data
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