GENERAL INFO
Title:
/template-3/ts1/c6 ts1c6_BFINIA
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/237082
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:
-3058.02358075
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.0453
2.5066
-2.3122
6.9408
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-407.4556
-340.2461
-404.3745
-64.5289
10.1893
-0.7937
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3058.02358075
Eh
Zero-point correction
0.716807
Eh
Thermal correction to Energy
0.791571
Eh
Thermal correction to Enthalpy
0.792689
Eh
Thermal correction to Gibbs Free Energy
0.597104
Eh
Sum of electronic and zero-point Energies
-3057.306774
Eh
Sum of electronic and thermal Energies
-3057.232010
Eh
Sum of electronic and thermal Enthalpies
-3057.230892
Eh
Sum of electronic and thermal Free Energies
-3057.426476
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-995.6051
11.1352
16.8540
19.9798
25.9012
27.1070
33.0013
36.9708
41.6156
45.7876
52.3559
56.4073
60.9745
64.4429
66.4222
73.1762
74.3532
81.7077
82.8132
92.8513
102.1447
110.5477
116.2242
126.9387
139.3691
143.2577
149.0917
151.8886
152.5106
155.3975
160.7029
167.3888
170.9818
178.9620
182.1619
189.9038
191.5476
198.5778
206.1740
213.1759
223.4363
227.1850
239.5068
242.4164
246.8988
248.3065
250.7443
256.3426
263.9094
271.6814
276.9795
281.3511
286.6294
290.5457
302.8183
306.3070
308.6399
319.9164
332.3827
338.3186
345.6369
356.4451
364.0461
367.3680
390.2751
392.2976
407.9594
415.5270
420.0399
426.7745
428.8520
439.6239
447.6479
459.0885
460.3582
465.9909
473.2418
485.3068
492.8174
495.5673
511.0467
516.1272
522.3991
531.1012
532.9006
535.6258
543.4417
555.6180
556.9031
563.2432
565.3967
580.2740
585.8609
592.3716
596.4354
598.2222
599.9914
604.7613
614.7286
637.5007
638.3746
646.1455
653.4526
656.9567
662.0249
664.2678
677.2062
685.2680
696.7501
703.3974
743.5588
746.1683
749.6809
761.8369
769.3063
771.9363
778.2976
787.0801
788.6796
789.7807
795.4904
804.1216
805.3533
806.5378
819.0888
825.1235
839.8841
841.3901
842.5190
845.7374
856.1146
863.3076
867.4210
887.7220
927.4866
935.6117
940.0345
940.5161
941.5572
944.3299
944.9703
947.2257
949.6554
961.1390
973.4129
976.2882
977.6531
997.8917
1001.3617
1023.0779
1024.4543
1026.3171
1026.6472
1029.3172
1030.3864
1031.6725
1032.8592
1035.8592
1045.7523
1047.3187
1053.8238
1060.7914
1071.4397
1074.4416
1077.1907
1078.6777
1086.7235
1095.3912
1095.9659
1106.4949
1128.7611
1131.8640
1139.0184
1139.4756
1145.0733
1159.1036
1161.0722
1176.0017
1178.7003
1204.0214
1204.2905
1207.2758
1210.9821
1218.7585
1219.7174
1223.0377
1226.3154
1230.5086
1249.5629
1259.1199
1261.1197
1279.5992
1279.9636
1291.2569
1292.8823
1312.3442
1342.3071
1344.9195
1349.9202
1351.0853
1356.1767
1358.0031
1358.8527
1359.7448
1362.2236
1369.4959
1371.1826
1375.9556
1383.3355
1408.3288
1408.4835
1410.9845
1412.6303
1415.1082
1423.4059
1431.0177
1437.0364
1437.8781
1441.9137
1453.0149
1464.7296
1481.7246
1487.1991
1493.1202
1493.3876
1499.7027
1505.9201
1523.4824
1523.8624
1526.8406
1535.5158
1537.9044
1547.4818
1557.8559
1655.3984
1657.4075
1658.5420
1662.8689
1664.2556
1665.6793
1670.1569
1672.4116
1681.9419
1690.5314
1691.5143
1691.7425
1695.1434
1735.0165
1797.8192
1806.3892
1879.4605
2398.6136
2434.9132
3065.9012
3068.4635
3071.1818
3089.6439
3136.2994
3148.9694
3159.0992
3180.8489
3181.5997
3204.3187
3207.8635
3213.5569
3215.8947
3220.3777
3224.2145
3227.8728
3229.5819
3230.7373
3231.8850
3234.2421
3238.8315
3239.5964
3243.2515
3245.3063
3247.4657
3251.5960
3252.0036
3265.5373
3267.0728
3267.3882
3269.4642
3282.6111
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.0453
2.5066
-2.3123
6.9408
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-407.4556
-340.2461
-404.3744
-64.5288
10.1892
-0.7937
Report data
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