GENERAL INFO
Title:
/Pathway_c4c5_cat TS3
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/36236
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Garay Ruiz, Diego
Formula:
C38H42AlBrNO6
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:
-1 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Toluene
Eps= 2.374100
Eps(inf)= 2.238315
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4796.25401291
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
10.6725
-2.7161
2.0270
11.1977
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-406.4853
-305.9304
-300.0600
-7.6142
-30.5750
-20.8497
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4796.25401291
Eh
Zero-point correction
0.731522
Eh
Thermal correction to Energy
0.775481
Eh
Thermal correction to Enthalpy
0.776426
Eh
Thermal correction to Gibbs Free Energy
0.655432
Eh
Sum of electronic and zero-point Energies
-4795.522491
Eh
Sum of electronic and thermal Energies
-4795.478532
Eh
Sum of electronic and thermal Enthalpies
-4795.477587
Eh
Sum of electronic and thermal Free Energies
-4795.598581
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-537.9850
12.1902
18.0747
30.8981
34.6380
39.6804
41.8651
49.0887
59.2541
66.0442
70.1248
77.2490
86.8775
100.7379
110.3682
119.0114
125.6150
129.1120
131.8943
140.1634
141.1077
155.0790
158.7841
166.1367
172.5170
176.0240
183.4794
190.4373
195.3884
199.4923
208.7482
216.8350
217.6606
227.1158
232.9078
249.6288
257.4637
266.1225
270.1990
274.9969
277.2787
288.0801
295.5736
299.1504
305.2975
315.2903
329.5038
341.1577
351.2588
359.1086
363.8323
369.3517
386.0728
386.8368
398.1829
405.7548
418.5352
420.4555
432.1624
438.9313
456.6759
473.7615
480.7656
490.9205
499.0233
508.8509
517.5484
521.5584
529.3300
535.9654
541.3473
546.4329
551.4888
558.0796
578.1989
585.7980
594.9034
595.6318
601.6138
625.4334
631.8092
636.4748
646.6308
658.2596
676.0653
701.5355
705.3885
716.9337
725.8444
783.2670
784.5445
794.6627
799.7291
823.7646
831.7419
837.3228
849.3377
852.7354
858.7887
874.2315
877.5833
881.6970
883.5224
884.4090
899.5131
906.6348
913.6379
924.4910
932.7555
934.3290
949.1446
955.2066
957.6892
962.6124
975.8768
983.6738
985.2396
989.7804
1003.9477
1007.5429
1010.6504
1022.4974
1025.5109
1036.3462
1036.3753
1038.5936
1039.0829
1049.8639
1055.2254
1056.9857
1063.7981
1067.6834
1068.1762
1069.8995
1071.0073
1072.1691
1075.3534
1077.3764
1078.5786
1089.0718
1102.6604
1114.6623
1116.0625
1129.6237
1133.1958
1150.6193
1184.0527
1186.1929
1191.4025
1192.8643
1196.0848
1196.6917
1209.3365
1210.1690
1251.3377
1251.7473
1263.0377
1276.8148
1278.1385
1283.5472
1297.0115
1305.6953
1309.8979
1311.5972
1315.6463
1330.7306
1333.5145
1338.8247
1339.2797
1359.2008
1360.6984
1362.3158
1366.0968
1369.7618
1388.3479
1392.6737
1409.2914
1412.5580
1415.7500
1419.5041
1421.1052
1422.7971
1426.2015
1435.6611
1440.6196
1441.1912
1463.7240
1463.8147
1465.7358
1468.7081
1470.5469
1477.1346
1484.0813
1486.6737
1488.7600
1488.8669
1489.1908
1491.1726
1492.9410
1494.6108
1495.5896
1510.6084
1514.2775
1516.0941
1519.0068
1529.6657
1533.3263
1536.9552
1540.9378
1544.0562
1553.8311
1645.9344
1650.6550
1651.3796
1659.5555
1681.7712
1687.1971
1688.6591
1692.0960
3024.2845
3030.8103
3032.8259
3034.4543
3035.4639
3037.2708
3039.7584
3040.2303
3044.2808
3091.5212
3092.7613
3095.2316
3098.2260
3103.1061
3107.3993
3109.3316
3113.7817
3115.2969
3118.8680
3119.7028
3121.2399
3122.0728
3128.1217
3142.5344
3149.6601
3154.9470
3157.7547
3158.1626
3159.8900
3162.0009
3164.8665
3166.3989
3180.7925
3188.8742
3198.3650
3201.1479
3211.7177
3223.8459
3239.2185
3253.8950
3374.5173
3553.8209
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
10.6725
-2.7161
2.0271
11.1977
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-406.4856
-305.9305
-300.0601
-7.6142
-30.5750
-20.8496
Report data
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