GENERAL INFO
Title:
L5b_S1_allyl_exo
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/9037
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:
-3263.19797366
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.2342
-2.8473
0.4427
5.1217
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-281.7360
-336.5465
-358.6428
-0.7547
1.1199
-0.3846
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3263.19797366
Eh
Zero-point correction
1.042436
Eh
Thermal correction to Energy
1.104173
Eh
Thermal correction to Enthalpy
1.105117
Eh
Thermal correction to Gibbs Free Energy
0.944384
Eh
Sum of electronic and zero-point Energies
-3262.155537
Eh
Sum of electronic and thermal Energies
-3262.093800
Eh
Sum of electronic and thermal Enthalpies
-3262.092856
Eh
Sum of electronic and thermal Free Energies
-3262.253589
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.1958
11.4342
18.6598
24.0324
28.5231
36.8810
39.2124
43.5996
44.8030
47.6199
50.0873
51.4644
54.9350
58.9363
61.4799
62.9023
69.5774
73.1381
74.3718
81.3953
83.9311
95.3809
97.6139
101.3467
111.1579
120.1659
128.4402
131.4946
137.0988
138.5750
144.9835
146.8704
160.3300
165.8723
172.7788
179.2779
184.0260
187.3690
190.2157
192.4998
199.5202
204.8931
217.6019
221.3369
224.9875
229.3766
233.9437
235.9500
245.3440
247.4886
253.8783
263.1878
269.9255
273.2998
279.5370
284.5951
291.0951
297.5204
301.9269
302.3590
312.7824
323.2119
327.2916
336.5948
339.7778
342.2782
346.5454
347.6521
351.6289
355.7712
362.9768
364.9032
370.2381
379.2737
386.2701
393.7423
398.0781
406.5481
415.1428
416.0099
416.5269
419.6089
422.8877
424.1650
437.2953
447.0886
458.8299
461.0181
471.4551
476.0527
491.9345
501.4529
511.6696
515.9654
522.4267
524.0073
528.5166
532.9377
536.8442
539.3665
540.1608
545.3370
559.9652
587.2791
596.7527
605.0085
622.0790
623.7704
625.9953
630.7389
632.1452
634.1717
637.4329
648.6803
653.9706
670.3421
677.6526
699.4661
702.5950
704.9106
721.6531
730.0163
756.9257
758.6899
767.4650
773.6580
774.9733
779.1940
787.8412
789.8921
795.2924
800.9813
809.0521
814.2655
826.7551
847.7668
851.4272
854.8700
862.5477
881.5730
882.9792
891.3137
893.9144
899.9316
901.5288
902.6840
904.1428
912.4237
918.1852
920.6811
925.0000
928.6161
938.1245
940.8531
941.9519
942.9125
945.3115
946.8766
951.5440
970.1577
975.4339
979.7744
980.0606
992.9150
997.6618
1007.5613
1008.4818
1013.6289
1014.4568
1019.8122
1024.2955
1026.1320
1027.9281
1032.5082
1037.2709
1037.7178
1042.2217
1047.8907
1054.3719
1054.9320
1056.3004
1057.1710
1057.2756
1061.1802
1061.8231
1062.3064
1063.3530
1064.2555
1071.0275
1072.5327
1076.5909
1080.6591
1080.9803
1082.3656
1107.9153
1113.6938
1116.2478
1135.3696
1149.1906
1175.2082
1184.1502
1191.2038
1191.8816
1193.1311
1198.0492
1203.3337
1210.8675
1212.6246
1217.2402
1226.4125
1232.4327
1235.3697
1237.2678
1237.7246
1238.5310
1238.9867
1240.3563
1249.6793
1250.6382
1252.9617
1272.2506
1279.6978
1283.1247
1287.9620
1291.5853
1293.3506
1299.1160
1299.8895
1311.2043
1312.4985
1320.8499
1322.3364
1335.9196
1341.1893
1343.6764
1345.9082
1364.0527
1371.5342
1373.6946
1375.1766
1411.4919
1413.6451
1420.1961
1422.6281
1423.3637
1431.3968
1433.9904
1437.0852
1439.8359
1442.3194
1445.2456
1445.5818
1446.1565
1447.0670
1451.8572
1452.4866
1454.0973
1466.6842
1489.1994
1494.0975
1501.2060
1501.5869
1502.9838
1505.4808
1505.6581
1507.2546
1507.5561
1508.5542
1512.3279
1514.5899
1515.6983
1517.4403
1517.8749
1518.7796
1519.1519
1519.7223
1519.9455
1521.6021
1522.1978
1523.2564
1524.0579
1525.4281
1527.3973
1527.8371
1534.4523
1534.9824
1536.4571
1542.0486
1547.9321
1548.3533
1548.6704
1594.8616
1603.8764
1606.0664
1629.8956
1632.6403
1633.7924
1635.2133
1637.0323
1642.2766
1648.8872
1654.4176
1654.8913
1662.1169
3040.3370
3041.2637
3046.3343
3047.0171
3047.1074
3048.6149
3048.7828
3048.8983
3051.5807
3055.4976
3056.4137
3057.5994
3060.3576
3063.2614
3088.5771
3089.2505
3093.2685
3095.1537
3108.1614
3108.3239
3109.4875
3111.6502
3111.8679
3116.5850
3117.6498
3117.8728
3118.6778
3119.4006
3120.5377
3123.6982
3129.1078
3130.5471
3138.2892
3139.7807
3144.4536
3145.8068
3151.1418
3155.8582
3159.3974
3164.8179
3164.8268
3166.0339
3191.2821
3193.6144
3193.6558
3195.5082
3196.8031
3200.7920
3201.8188
3203.0432
3205.0862
3207.8871
3213.1368
3214.9180
3215.5864
3216.3130
3220.7151
3222.9629
3225.6512
3232.0908
3233.9885
3237.5729
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.2342
-2.8473
0.4426
5.1217
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-281.7361
-336.5465
-358.6428
-0.7548
1.1199
-0.3846
Report data
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