GENERAL INFO
Title:
L5b_S1_DMM_olefin_endo
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/9046
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Biosca, Maria
Formula:
C 61 H 69 O 7 P 1 Pd 1 S 1
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
UFF
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3758.99052840
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6381
3.7567
0.5395
3.8486
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-397.3208
-408.5832
-437.4599
26.9082
17.1181
-9.8311
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3758.99052840
Eh
Zero-point correction
1.166867
Eh
Thermal correction to Energy
1.239476
Eh
Thermal correction to Enthalpy
1.240420
Eh
Thermal correction to Gibbs Free Energy
1.054169
Eh
Sum of electronic and zero-point Energies
-3757.823662
Eh
Sum of electronic and thermal Energies
-3757.751052
Eh
Sum of electronic and thermal Enthalpies
-3757.750108
Eh
Sum of electronic and thermal Free Energies
-3757.936360
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.8548
12.4506
17.9822
18.9355
21.7219
22.8238
27.8839
34.0700
35.6307
38.2389
42.8619
44.1683
46.7809
49.2743
50.1010
54.4286
56.7237
60.0150
63.0687
63.4928
65.7673
72.6787
72.8539
75.1696
85.9588
88.4003
90.2489
92.7496
98.5907
103.8333
108.1751
113.5615
116.6935
128.6191
138.6426
139.9089
142.3813
145.3795
145.6957
157.8600
162.1516
163.1322
165.5948
165.8919
173.5760
174.9074
183.0902
192.4724
194.5367
195.4970
201.3768
205.2888
210.5883
214.9260
216.7824
222.3311
225.3366
228.2615
232.6685
235.1207
237.1739
244.0616
245.3130
255.9637
257.9067
268.1402
270.9442
277.8205
279.8990
283.0276
286.1300
294.6036
295.4579
298.1675
316.3013
326.8337
327.1164
336.9588
341.1606
341.6618
351.4337
356.6098
361.8958
364.3769
366.1640
367.6136
377.6885
383.4988
390.2845
395.4416
398.9470
409.0264
416.8000
418.0896
418.5822
420.3424
424.5223
425.4842
434.8574
437.5004
442.5526
459.4033
464.6084
467.5299
471.9809
486.1528
503.8631
511.6435
517.4883
526.6308
530.3083
533.4842
534.1270
537.6299
539.5671
542.8653
545.2907
561.6566
576.7961
584.6554
588.9058
606.8289
619.3264
622.9379
623.5712
625.8155
629.5296
631.9230
635.1079
635.3511
642.9281
646.0054
653.9691
671.6506
677.3943
698.8180
708.1869
713.8241
714.5461
726.6947
733.9224
750.6744
756.0577
768.8774
770.4006
773.0044
774.2568
781.8818
790.8788
792.5926
793.8052
797.2324
801.7975
815.1017
818.5583
826.6023
848.6004
851.0377
858.3938
859.0202
877.6204
878.9104
881.9465
886.1358
889.0813
890.7967
899.8081
903.2927
907.8230
910.9721
922.8380
924.6036
925.7586
927.7839
929.4994
942.3567
945.5905
946.0630
948.9546
949.8619
967.8615
971.3745
972.1338
975.0232
978.0089
984.0790
992.3443
993.9800
994.7866
1012.4264
1015.9465
1020.8199
1023.6968
1023.9050
1028.0358
1032.7530
1036.2280
1042.9357
1044.3031
1047.5869
1048.0289
1054.5366
1054.8513
1056.7471
1057.0452
1057.4066
1061.7041
1062.3604
1064.1048
1067.0194
1068.3975
1071.5043
1071.8477
1072.4182
1075.3495
1079.6766
1082.4505
1083.0200
1086.9189
1107.8608
1108.2556
1120.3068
1132.3875
1147.9245
1164.9680
1176.6234
1178.1804
1184.9118
1186.7084
1186.8319
1188.4000
1189.6720
1199.1671
1199.9471
1211.1788
1213.4161
1217.5283
1218.6607
1224.8728
1231.9947
1232.6750
1235.1313
1237.5033
1238.9308
1239.5999
1240.8323
1244.0771
1250.3097
1251.1354
1251.8768
1255.2020
1256.6499
1277.7333
1283.9548
1284.0520
1286.5980
1292.7911
1293.4672
1295.4551
1297.5675
1310.0381
1320.7439
1322.0925
1329.5331
1335.2427
1338.9189
1340.0758
1341.4212
1361.9371
1367.6824
1369.4799
1370.7105
1386.4979
1407.4426
1411.0517
1419.0551
1421.1218
1422.3315
1423.2344
1424.5782
1435.4209
1436.8216
1441.4523
1442.1287
1445.5610
1445.6757
1446.3387
1447.9227
1452.7853
1455.1415
1469.4077
1488.0181
1490.7495
1491.2790
1498.7121
1501.5807
1502.0189
1503.2869
1503.9167
1504.7122
1504.8534
1506.5918
1506.6415
1507.1759
1508.7571
1509.9373
1512.2469
1513.5440
1516.0437
1517.1491
1517.3627
1518.8564
1519.5455
1520.4567
1521.6441
1522.1422
1523.0679
1524.1045
1524.4306
1525.7691
1526.3479
1527.6529
1528.4845
1532.8353
1534.0199
1536.0725
1538.2245
1544.3538
1547.6228
1548.5409
1563.9368
1602.3553
1605.4638
1628.4897
1632.6450
1635.8284
1637.0385
1640.1528
1640.1933
1647.2082
1654.1371
1660.0145
1660.4364
1790.4832
1816.2862
3037.3679
3037.7937
3042.4000
3043.0248
3043.2389
3044.3903
3045.5196
3046.5050
3051.1436
3051.7042
3053.3899
3054.2143
3054.3053
3074.0164
3076.3671
3083.6162
3084.6778
3086.8220
3089.3227
3092.3210
3099.9349
3102.0810
3103.0036
3104.6702
3108.4304
3108.5219
3110.9924
3112.8248
3114.1787
3115.1181
3116.3283
3116.6821
3117.2411
3126.0648
3126.5588
3130.7956
3133.2597
3137.6623
3146.2084
3156.4610
3157.4116
3157.8725
3160.6673
3161.0855
3161.3498
3167.7349
3168.7784
3179.5443
3179.9683
3182.0392
3183.0582
3185.7045
3186.1988
3188.1901
3188.2821
3193.7937
3195.5472
3197.7882
3197.9127
3199.0488
3204.3895
3207.5460
3209.6569
3210.7189
3213.1045
3215.2750
3226.9414
3228.6285
3229.7358
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6381
3.7568
0.5395
3.8486
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-397.3203
-408.5831
-437.4599
26.9082
17.1181
-9.8313
Report data
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