GENERAL INFO
Title:
L5b_S1_allyl_endo_S
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/9038
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Biosca, Maria
Formula:
C 56 H 62 O 3 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:
1 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:
-3263.20650181
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.9761
-2.8157
0.5544
5.7443
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-280.2638
-342.9849
-352.9560
-4.2013
4.7317
-1.7810
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3263.20650181
Eh
Zero-point correction
1.042666
Eh
Thermal correction to Energy
1.104259
Eh
Thermal correction to Enthalpy
1.105203
Eh
Thermal correction to Gibbs Free Energy
0.945748
Eh
Sum of electronic and zero-point Energies
-3262.163836
Eh
Sum of electronic and thermal Energies
-3262.102243
Eh
Sum of electronic and thermal Enthalpies
-3262.101299
Eh
Sum of electronic and thermal Free Energies
-3262.260754
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.4559
18.6106
20.2022
23.6152
32.7000
35.6268
36.9012
41.9823
44.7031
45.9795
48.9697
54.1229
56.3433
57.4835
62.5427
65.0078
69.8718
75.3854
79.4167
82.5030
85.2779
93.4651
100.3667
105.6497
118.1032
122.1214
126.7314
129.7859
133.8483
143.1677
147.0613
148.8768
161.3184
164.7785
167.8400
176.5965
181.0066
185.2907
191.9294
193.6818
195.5210
200.6862
207.6441
215.9067
227.9971
229.6000
234.2011
237.2696
243.1399
247.7773
264.4890
269.4616
272.1702
278.5652
280.9893
286.2380
288.9857
293.5440
303.5295
317.2984
319.8228
327.5651
331.2855
333.7441
337.8069
340.3430
342.3059
346.2630
354.7374
359.6171
362.5858
364.4841
369.1138
377.8934
383.6281
395.1199
400.5403
412.3353
414.2681
416.3490
416.9029
420.8700
424.8124
434.8567
438.0078
452.1291
460.7230
463.7706
469.7994
480.5942
498.4150
505.0204
513.8214
516.8503
520.4396
528.2830
531.6744
532.5968
538.1952
539.6596
541.4000
549.2052
559.5952
589.9223
596.2600
603.9796
622.0229
623.3066
626.6359
630.8018
632.3498
633.5171
637.9382
644.6005
654.9665
670.6510
677.4055
699.5304
702.3042
708.0679
722.8119
731.6023
756.2218
763.1047
767.1420
774.9729
775.2442
780.3312
788.8933
794.7447
796.4896
807.1855
809.4163
815.8826
825.0103
846.7971
849.6058
851.6485
862.3078
878.7193
884.7284
888.9193
895.6364
898.6722
900.2854
901.9916
903.2593
914.8158
920.2318
922.3294
924.0107
929.4026
939.3201
942.0804
943.3115
944.3752
945.0386
948.0739
961.9076
973.9208
975.8160
976.1789
978.2291
993.5829
1001.1951
1005.9386
1009.1741
1013.2898
1013.9857
1018.8718
1022.0196
1023.7740
1025.8088
1032.3415
1037.5818
1040.5450
1042.3061
1047.8132
1053.3401
1054.1511
1055.7512
1056.7130
1057.7989
1059.6958
1060.4107
1062.2680
1066.1721
1066.2809
1069.9923
1071.2142
1077.1604
1080.8678
1082.7597
1083.1664
1107.3935
1113.0903
1114.8869
1135.7255
1149.0249
1175.1601
1183.6977
1191.3066
1191.6473
1193.0005
1200.5942
1202.5554
1202.9688
1212.2020
1215.7815
1224.6733
1232.0712
1235.8453
1237.2659
1237.9090
1239.2761
1240.0397
1242.2820
1244.5916
1245.6194
1249.5598
1265.0058
1276.6126
1285.9453
1287.8884
1288.1886
1292.1193
1294.6148
1295.2124
1309.7771
1319.9938
1320.4324
1322.4289
1337.1510
1339.8586
1345.2506
1359.3110
1364.6831
1372.9245
1373.4676
1374.8485
1409.0839
1415.0485
1419.1057
1421.0074
1422.2934
1423.4757
1436.3880
1437.5784
1439.7810
1441.9542
1445.4582
1445.9291
1446.2657
1447.1450
1448.2942
1453.1781
1454.2697
1465.6522
1487.8618
1494.3310
1501.2430
1501.8149
1503.3793
1505.0000
1506.0959
1506.7469
1507.8838
1508.5658
1509.9783
1512.3382
1512.7594
1515.6095
1517.7494
1518.6246
1519.3500
1520.3309
1520.5359
1522.1829
1522.5614
1523.3029
1524.6729
1525.1661
1527.1755
1528.0451
1528.3600
1534.8825
1541.5615
1541.8699
1546.6179
1547.1732
1557.4718
1599.5826
1600.5451
1604.1292
1629.2607
1632.7802
1633.9738
1635.3864
1638.4476
1640.6929
1647.8469
1654.0250
1655.2819
1662.0107
3041.3351
3041.5841
3043.5080
3045.1414
3045.7074
3045.9483
3048.6177
3048.7487
3048.9990
3053.1875
3055.5549
3055.9864
3060.8393
3067.3636
3089.3202
3089.5022
3093.9986
3096.5801
3096.6395
3100.7486
3106.2403
3110.0656
3110.2596
3117.1026
3117.1108
3119.4231
3119.7505
3119.9136
3121.4258
3122.8630
3127.8748
3129.5631
3129.9839
3137.8757
3153.8816
3156.3189
3158.4748
3160.9390
3162.9160
3164.9779
3166.1089
3181.8665
3190.4475
3192.3683
3193.2412
3193.5986
3196.9680
3200.0902
3200.3936
3202.1157
3205.0563
3207.5389
3213.0250
3214.5974
3215.0022
3215.5817
3220.8513
3222.2066
3225.4361
3227.9093
3234.8455
3236.2686
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.9761
-2.8157
0.5544
5.7443
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-280.2638
-342.9847
-352.9559
-4.2014
4.7318
-1.7810
Report data
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