GENERAL INFO
Title:
L5b_S1_DMM_olefin_exo_S
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/9040
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:
-3758.99541755
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3911
5.1929
-0.9594
5.2953
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-384.4861
-450.0991
-422.8726
10.5722
-12.3830
18.6493
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3758.99541755
Eh
Zero-point correction
1.166489
Eh
Thermal correction to Energy
1.239375
Eh
Thermal correction to Enthalpy
1.240319
Eh
Thermal correction to Gibbs Free Energy
1.053253
Eh
Sum of electronic and zero-point Energies
-3757.828929
Eh
Sum of electronic and thermal Energies
-3757.756042
Eh
Sum of electronic and thermal Enthalpies
-3757.755098
Eh
Sum of electronic and thermal Free Energies
-3757.942165
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.3963
12.8975
15.5157
19.1943
20.1285
23.9997
27.8013
32.1015
33.5560
40.0842
40.9315
45.2968
46.7399
48.6560
52.3863
57.0079
58.8501
62.1360
62.5841
63.8172
67.4682
69.3544
71.3143
75.7607
79.0463
81.5731
86.3580
91.4277
94.2956
98.9120
105.8273
113.8719
117.4254
125.4113
127.6607
131.9022
135.5637
140.2124
142.8333
144.7687
151.5308
159.6666
162.4249
164.5124
174.8301
180.8879
186.0770
187.8799
189.3217
193.4335
196.9057
201.4697
206.2846
208.7697
214.6077
220.8358
225.0207
226.2338
227.9718
234.5460
239.9931
248.0209
256.2621
259.2010
264.5569
265.8422
271.6610
274.5916
275.6173
280.2550
283.4611
287.2875
295.5534
297.5313
316.2889
322.7803
324.5935
327.4106
335.8608
340.6354
346.3330
351.4404
356.2527
359.9605
361.0772
366.7002
370.1369
374.1143
382.9249
393.7301
399.0447
407.6905
413.4037
415.8392
417.2153
418.2821
420.4527
423.0758
431.8967
433.6171
446.7181
458.9460
464.2370
465.7206
468.8696
482.2993
503.8743
514.1696
515.4623
527.4064
529.7408
530.5866
535.0455
536.1409
538.8703
539.8520
541.2896
560.5544
573.0569
590.2063
603.0136
607.8107
618.7266
621.0442
622.5910
624.4166
630.7575
634.1154
636.0413
640.0903
640.4843
648.6709
670.7644
676.8560
706.6385
707.6683
709.1916
712.3780
715.7291
733.7821
748.2149
750.5651
758.9276
769.7258
770.4530
774.9433
779.3300
789.3583
791.7373
794.9910
799.4506
801.1455
805.8670
813.8362
818.7661
828.4233
847.5966
848.8691
856.4952
859.4788
873.3663
876.8905
883.6987
886.1176
891.8792
892.4938
901.8566
903.7163
909.6612
918.0253
918.2816
922.8852
924.1122
930.1913
930.7090
939.8591
941.3392
944.7661
947.0901
956.1661
967.0273
971.6601
973.4454
973.9046
983.1130
983.4575
987.5216
993.9132
995.8232
997.6776
1012.8889
1016.1396
1016.2118
1020.3799
1024.1819
1028.0476
1033.8055
1041.5908
1045.8131
1048.0264
1048.5092
1054.4678
1054.9350
1056.2145
1056.4828
1057.8692
1059.2130
1059.7988
1061.1368
1063.2252
1064.3676
1065.3423
1070.4500
1070.6881
1074.9416
1081.4673
1082.6100
1083.7601
1084.4475
1107.0647
1107.9346
1123.6543
1135.0531
1147.5433
1167.9349
1182.4853
1183.6730
1186.2232
1186.7214
1188.2856
1189.4208
1196.4474
1199.8286
1209.7689
1212.2202
1214.0648
1217.9499
1218.7430
1224.3195
1232.0933
1232.4347
1232.7549
1236.9368
1237.5166
1237.9689
1239.4762
1243.9734
1244.9817
1249.8634
1254.8371
1262.0134
1266.5605
1276.3112
1282.4085
1284.8222
1291.9319
1293.1908
1295.1133
1296.5826
1305.7488
1309.6760
1311.1236
1320.8077
1323.6610
1332.9255
1333.3015
1340.4326
1352.0311
1355.6496
1365.2512
1370.2499
1370.4739
1381.2414
1402.4113
1411.0885
1418.5142
1419.2144
1421.4032
1422.0306
1423.7826
1434.5849
1436.5035
1436.7193
1440.9444
1442.4935
1445.5969
1446.8642
1447.4885
1452.5131
1454.0467
1467.9293
1487.6122
1490.2965
1490.8462
1491.9211
1499.9677
1500.7860
1501.9776
1503.9247
1505.4653
1505.7563
1506.2216
1507.3356
1508.1450
1508.9722
1509.3462
1509.9152
1512.6013
1514.5269
1514.6094
1515.3003
1515.5212
1517.1277
1519.1003
1519.8057
1520.0537
1520.7545
1520.9444
1522.9750
1524.8367
1524.9572
1525.6316
1526.8914
1527.9565
1533.3167
1535.1901
1537.9705
1544.3507
1547.5780
1549.4277
1565.8116
1602.5718
1605.1246
1629.4276
1631.9160
1636.7950
1637.3532
1639.2253
1639.6283
1646.7946
1653.9431
1659.3762
1662.3289
1791.8402
1806.2919
3037.7416
3038.2652
3041.9924
3042.8404
3043.0267
3043.8925
3043.9093
3044.8250
3044.9579
3046.5676
3051.1808
3052.3934
3052.6932
3053.7499
3083.9374
3084.2799
3085.0311
3085.2765
3088.6145
3092.2052
3101.0814
3102.8912
3103.2193
3104.0066
3107.9932
3108.7626
3112.2427
3112.7981
3112.8276
3113.9265
3114.3445
3116.5380
3116.7230
3125.3518
3125.5115
3128.2295
3130.6984
3142.4452
3149.5870
3152.2066
3159.2819
3162.6018
3162.6473
3163.5081
3166.1148
3178.1810
3181.3242
3186.3105
3186.3931
3187.4247
3187.9154
3188.5501
3189.6397
3194.4798
3194.6611
3195.5756
3196.7552
3197.3198
3197.3756
3198.4904
3205.3785
3208.5631
3210.2594
3210.5652
3212.8450
3216.9620
3226.4158
3229.5930
3229.8104
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3911
5.1929
-0.9594
5.2953
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-384.4860
-450.0991
-422.8725
10.5722
-12.3830
18.6493
Report data
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