GENERAL INFO
Title:
/template-3/ts1/c5 1_ts1c5_FBONIA
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/237098
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Fernandez, Gilberto
Formula:
C48H33F2N7O5Pd2
Calculation type:
Geometry optimization TS
Method(s):
RMN15
Temperature
353.000 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3058.01975780
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5432
-5.1927
1.4319
5.6032
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-459.5058
-375.4349
-368.8251
51.8109
7.2019
-22.6465
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3058.01975780
Eh
Zero-point correction
0.715384
Eh
Thermal correction to Energy
0.791001
Eh
Thermal correction to Enthalpy
0.792118
Eh
Thermal correction to Gibbs Free Energy
0.592625
Eh
Sum of electronic and zero-point Energies
-3057.304374
Eh
Sum of electronic and thermal Energies
-3057.228757
Eh
Sum of electronic and thermal Enthalpies
-3057.227639
Eh
Sum of electronic and thermal Free Energies
-3057.427133
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-1082.4553
7.1888
16.6113
23.4467
23.9871
25.9730
29.7295
32.6920
39.8859
41.8818
50.3574
52.8361
53.3867
56.7444
63.5263
66.6636
71.3113
77.7298
79.7864
85.9269
90.8424
92.5962
107.2464
113.1939
120.9124
128.1519
129.3882
134.3801
140.1600
150.7619
152.7602
155.2538
159.2804
168.3774
173.2534
181.7980
189.2280
195.5835
197.2672
200.3680
204.7763
208.9476
215.4830
233.1695
241.2624
242.2420
244.8624
247.9516
253.0999
267.0150
271.3601
278.8949
284.2473
291.3689
294.6563
295.3772
303.1848
316.3756
329.9696
332.9456
343.9167
354.9484
357.7104
359.8254
383.0396
389.6820
405.8235
415.4342
429.7652
433.4594
436.6754
444.8670
448.9996
454.7722
462.8972
465.5030
472.2671
483.7660
491.4425
496.7286
500.4081
514.6270
517.6531
519.8988
522.0967
531.9629
543.3891
551.6434
557.4397
563.8783
565.9926
585.3970
590.3224
591.2400
595.1372
597.4198
598.4746
605.2052
609.5222
640.5087
644.8346
647.1354
653.1012
664.1835
666.6918
673.3634
673.9746
692.7684
698.4656
703.6355
742.1102
742.5037
752.4560
754.4910
768.8472
772.5825
776.2946
777.9305
784.9276
789.9185
794.9387
803.1807
805.7818
810.1872
816.2837
825.6251
828.4612
833.0283
839.0165
841.6334
855.4501
861.2353
867.5888
887.2826
925.2654
935.7997
939.4108
940.6569
943.3101
944.6493
946.5106
949.3948
964.8406
972.1163
977.0274
977.3051
979.8644
988.4103
999.7923
1017.7498
1021.8523
1022.5872
1025.6291
1026.4654
1028.2474
1029.0034
1036.0112
1040.2960
1041.6387
1047.3779
1052.3950
1054.9162
1055.7330
1065.1384
1073.3224
1074.8532
1086.5641
1090.1298
1095.0142
1106.5663
1129.1392
1130.6518
1134.1015
1139.0494
1149.7273
1153.4074
1160.7671
1171.1629
1174.5304
1179.6420
1205.3498
1209.5925
1210.8893
1214.4999
1218.4557
1220.3922
1222.5744
1226.9295
1230.9205
1250.8262
1262.8822
1264.1856
1277.9373
1290.1497
1295.7617
1310.9948
1344.7121
1346.9498
1349.4948
1350.0954
1351.3476
1357.3173
1360.6781
1362.0078
1364.0257
1366.1502
1370.6542
1381.4613
1393.9610
1400.8165
1404.4367
1412.4562
1415.7823
1418.9794
1420.5972
1426.1304
1431.8373
1432.2027
1434.7463
1437.5770
1469.3068
1480.9205
1485.1440
1487.2462
1495.8787
1506.6105
1511.1985
1521.0185
1521.5559
1525.9447
1535.9858
1538.3273
1559.3225
1560.2595
1651.0151
1660.3965
1661.3780
1664.7242
1665.3739
1667.3919
1670.4608
1673.7966
1680.3553
1688.4676
1689.7622
1690.0858
1692.1891
1722.8996
1808.1930
1822.0956
1882.4144
2405.6263
2434.4741
3063.4613
3064.7819
3073.2891
3089.9018
3134.5153
3141.4414
3148.9521
3176.2233
3181.5176
3185.6061
3217.1341
3220.7136
3222.4996
3222.6805
3223.9523
3228.8025
3232.6189
3236.2421
3239.0470
3239.7013
3242.7037
3243.3022
3245.4850
3248.0368
3249.3443
3251.8501
3255.3844
3266.5777
3267.5644
3268.9441
3269.5246
3269.6965
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5432
-5.1927
1.4319
5.6032
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-459.5062
-375.4349
-368.8252
51.8109
7.2020
-22.6466
Report data
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