GENERAL INFO
Title:
/SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_DFTB2_transition-state
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/192926
Program:
Gaussian 09 AS64L-G09RevD.01
Author:
Van der Kamp, Marc: Serapian, Stefano
Formula:
C 27 H 38 N 2 O 6
Calculation type:
Geometry optimization TS
Method(s):
RDFTB
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 0 1 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-85.4203446218
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1910.4478
-1086.9463
-1294.9291
2551.0987
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-142164.9537
-46222.3928
-65500.0216
-80731.3100
-96063.9357
-54619.4948
JOB
|
Energies
Energy
Value
Units
SCF Done:
-85.4203443410
Eh
Zero-point correction
0.612872
Eh
Thermal correction to Energy
0.647063
Eh
Thermal correction to Enthalpy
0.648007
Eh
Thermal correction to Gibbs Free Energy
0.540701
Eh
Sum of electronic and zero-point Energies
-84.807473
Eh
Sum of electronic and thermal Energies
-84.773281
Eh
Sum of electronic and thermal Enthalpies
-84.772337
Eh
Sum of electronic and thermal Free Energies
-84.879643
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-819.0655
5.3021
18.6553
20.3481
23.3022
28.1000
30.6501
33.4131
38.4790
41.3145
47.7152
50.2826
59.1730
62.3981
82.7845
112.4528
120.3850
136.1593
140.2269
146.1874
151.7795
182.6113
194.6182
227.3734
249.5600
259.9247
272.8732
285.6019
307.3505
325.1984
329.6978
334.8040
346.2714
354.0827
358.5726
374.2510
381.7009
384.9848
396.7636
400.7327
404.5891
416.8561
430.7490
443.5661
459.4047
470.0397
478.6332
484.3270
489.5642
501.4431
507.8877
532.0567
539.8641
554.1785
558.0357
575.9966
596.6610
605.2336
621.9472
643.1772
662.3164
671.7519
683.3505
690.2434
720.2468
729.1632
749.2824
758.2675
780.3061
785.0742
804.6502
818.8184
843.1123
859.0208
879.8145
882.2232
885.8767
891.7205
897.7888
903.5512
915.4146
932.0326
933.0323
949.4619
954.7721
968.6164
972.9132
997.1733
1008.3070
1012.6068
1040.3590
1049.3990
1057.5054
1059.3298
1065.3097
1065.5940
1075.5585
1075.7357
1081.9632
1095.8466
1100.0613
1102.8951
1112.0095
1112.7175
1117.7212
1122.4260
1128.5424
1131.1902
1138.9479
1151.4975
1160.9510
1162.1827
1167.3771
1173.4701
1179.8046
1195.6768
1217.6390
1219.9516
1227.7247
1232.8232
1242.9984
1255.6600
1259.3550
1269.6201
1270.8316
1278.8489
1281.0554
1284.1397
1286.9849
1290.7869
1304.8688
1315.0074
1321.9924
1335.8189
1340.7262
1343.3850
1346.1639
1348.2044
1366.5072
1373.6991
1375.9438
1390.6089
1402.8876
1404.2041
1415.2786
1425.0325
1429.4647
1438.7789
1438.9870
1440.0396
1451.9894
1452.2076
1457.1678
1460.3347
1461.2678
1461.7690
1462.9881
1468.2513
1471.4188
1479.0310
1482.2316
1483.8278
1485.4321
1513.1626
1521.3627
1557.0324
1583.1254
1591.7090
1630.0153
1653.3452
1661.5870
1721.5174
1745.6780
1811.8973
1843.4664
2066.6132
2674.5749
2748.5097
2749.3092
2821.0447
2831.8586
2843.9391
2860.9144
2866.0902
2878.1472
2879.0092
2881.0638
2883.1986
2885.2683
2890.1919
2904.7468
2953.9138
2962.4574
2963.9430
2964.6978
2968.8887
2971.5358
2975.7552
2979.7423
3025.8665
3029.2847
3030.8632
3032.9168
3035.9293
3045.4110
3051.1600
3055.1371
3062.4294
3074.6730
3163.3179
3550.6755
3553.6151
3719.7940
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1910.4083
-1086.9226
-1294.8975
2551.0430
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-142162.3175
-46221.4384
-65498.3375
-80729.7229
-96061.8259
-54618.2269
Report data
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