GENERAL INFO
Title:
L5b_S1_DMM_olefin_exo
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/9044
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:
-3758.99426844
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3272
5.3321
-2.3095
5.9604
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-380.9977
-450.6987
-425.9846
6.1286
-10.6296
16.8554
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3758.99426844
Eh
Zero-point correction
1.166366
Eh
Thermal correction to Energy
1.239304
Eh
Thermal correction to Enthalpy
1.240248
Eh
Thermal correction to Gibbs Free Energy
1.052011
Eh
Sum of electronic and zero-point Energies
-3757.827902
Eh
Sum of electronic and thermal Energies
-3757.754965
Eh
Sum of electronic and thermal Enthalpies
-3757.754020
Eh
Sum of electronic and thermal Free Energies
-3757.942257
Eh
IR spectrum
Selected frequency:
.... select ....
Base
6.0762
8.9689
15.4091
17.8789
18.9287
21.6839
26.8721
32.0297
37.9547
38.7700
42.4625
42.8177
45.7437
49.0456
52.8421
54.3436
55.7485
61.6161
62.5307
63.1023
66.3588
70.7795
74.1548
75.5612
77.0090
84.6885
88.6440
92.5180
95.7747
99.9071
106.8077
109.6517
115.3415
122.9297
131.2568
133.6278
135.5359
143.8532
145.2542
145.4825
149.3462
159.7073
164.7106
167.3599
177.1463
180.0114
182.0552
187.7962
191.9223
195.7813
197.7387
201.7338
203.1416
212.4588
214.4892
220.8766
223.9290
226.3327
228.0117
232.1962
236.5664
241.3367
256.6851
258.7797
267.4167
268.0186
270.6398
277.1921
277.3587
279.3171
282.4215
287.0148
291.8267
297.6409
320.2713
323.9763
324.7988
327.2175
335.1755
341.6048
347.3812
352.0226
353.2128
355.5036
363.0533
367.7111
369.6398
373.5720
385.2711
391.5036
397.9506
401.5548
404.7969
415.1915
416.8686
417.4885
418.4939
422.6526
426.5940
434.1338
444.4416
457.7551
465.1280
466.0990
468.9966
472.9510
502.4379
512.2041
513.4567
525.9835
527.8671
532.7625
533.9230
535.0759
540.0630
541.4063
542.0600
560.9486
572.6687
587.8226
604.9425
607.3739
620.1299
621.3547
622.2853
623.6378
631.1977
633.5979
635.5756
643.1556
643.8417
651.1917
670.8551
676.8590
699.7322
706.0661
710.1396
711.6679
719.4591
733.7946
747.7777
756.9548
758.7817
770.2273
771.8459
774.1436
780.0984
787.7937
789.6038
791.6441
793.6213
800.8862
801.4585
813.0656
819.9425
827.5136
848.9187
849.5127
859.5052
866.6316
877.7736
880.8683
884.1587
887.0039
889.1347
892.4104
899.8942
903.4699
909.4421
914.9590
918.6301
924.3392
924.6815
928.9767
937.1970
941.0176
942.5317
945.7210
949.5603
950.0112
966.4268
971.5377
974.4015
976.5848
979.1261
987.3682
987.9925
992.3419
992.5581
1000.8160
1012.2075
1015.6435
1016.2668
1023.6789
1024.2782
1027.7615
1035.3508
1041.1721
1042.2853
1044.8760
1048.2108
1054.5239
1054.9395
1055.9378
1056.7761
1058.0392
1059.6016
1061.0263
1061.5442
1062.3442
1064.8683
1067.3555
1070.2852
1073.1093
1077.8545
1080.9693
1081.5788
1082.1847
1085.1043
1107.2632
1108.1219
1119.3090
1133.8087
1149.2292
1173.2153
1181.3563
1183.3792
1186.5346
1186.8831
1188.0262
1189.2942
1195.9415
1200.7648
1207.8989
1212.0644
1214.6042
1218.5110
1220.8562
1225.3718
1231.1347
1232.3661
1234.2755
1236.4585
1237.7684
1238.3019
1240.3445
1244.1557
1248.7266
1249.6881
1254.4048
1265.8046
1266.5142
1279.3907
1281.5359
1284.9834
1290.3580
1293.0880
1295.2793
1295.5822
1302.2266
1309.5292
1317.0761
1319.7677
1320.7615
1332.4594
1332.6086
1339.6890
1340.7509
1355.3852
1367.3262
1369.5168
1369.9496
1388.7882
1402.9283
1410.8665
1417.4036
1418.9077
1420.9135
1424.4666
1426.6227
1434.6772
1436.2618
1440.4538
1441.1515
1445.1946
1445.5399
1446.2934
1447.9707
1451.7892
1454.4944
1468.1457
1486.4023
1490.0416
1490.2282
1491.0886
1497.9914
1501.5471
1502.0859
1503.9884
1504.0223
1504.9718
1505.6984
1506.6488
1507.1068
1507.2114
1507.5851
1508.2600
1512.6805
1513.8488
1516.0127
1516.0214
1517.1500
1517.6464
1518.6678
1519.6330
1519.9054
1520.8564
1521.6895
1523.1227
1524.0868
1524.7267
1525.7467
1526.9777
1529.3628
1533.6958
1534.6498
1536.7439
1544.7800
1546.4208
1547.7139
1561.8284
1602.3981
1605.2447
1628.7746
1631.8995
1635.7285
1636.9030
1638.7201
1639.2711
1646.7058
1653.3523
1659.6089
1662.3044
1793.2550
1806.2678
3037.0098
3037.1003
3037.5932
3042.0321
3042.3458
3042.6003
3044.7913
3044.9690
3046.1062
3046.3603
3052.4539
3054.7903
3055.9451
3060.2505
3083.2790
3083.9860
3084.5638
3084.8237
3088.4273
3091.4162
3094.7519
3100.3465
3100.7116
3102.2823
3103.6242
3110.9067
3112.7593
3113.0824
3113.9787
3115.7217
3116.2114
3117.3416
3120.2432
3125.6571
3125.9456
3125.9943
3126.4926
3138.1620
3146.7756
3151.1052
3159.2992
3162.4590
3162.9073
3165.6506
3169.8057
3176.1462
3180.6756
3181.6748
3183.3110
3186.5107
3186.9718
3188.0685
3188.2499
3194.4916
3195.4122
3195.7109
3196.8520
3196.9069
3197.4786
3198.2889
3203.5216
3206.4470
3210.3633
3211.4429
3212.2582
3213.5376
3225.1217
3229.2001
3243.8712
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3272
5.3321
-2.3095
5.9604
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-380.9977
-450.6987
-425.9846
6.1286
-10.6295
16.8554
Report data
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