GENERAL INFO
Title:
L5b_S1_DMM_olefin_endo_S
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/9043
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:
-3759.00816368
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.4477
3.5361
-0.6650
4.3517
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-424.4236
-410.9160
-414.4734
26.4351
-5.1213
2.3615
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3759.00816368
Eh
Zero-point correction
1.166564
Eh
Thermal correction to Energy
1.239367
Eh
Thermal correction to Enthalpy
1.240312
Eh
Thermal correction to Gibbs Free Energy
1.052759
Eh
Sum of electronic and zero-point Energies
-3757.841600
Eh
Sum of electronic and thermal Energies
-3757.768796
Eh
Sum of electronic and thermal Enthalpies
-3757.767852
Eh
Sum of electronic and thermal Free Energies
-3757.955404
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.0994
13.0520
13.6095
15.6633
18.0039
25.3346
28.5557
31.3257
34.6257
41.1083
42.9010
44.2548
46.0512
47.6548
49.7181
52.4707
56.2762
57.0348
58.0857
60.5801
62.1217
65.1596
68.7526
74.8887
76.7936
84.3933
92.9150
95.6663
100.2056
104.6526
108.0472
114.6761
116.5427
128.1211
132.8174
136.1326
138.6030
142.8932
146.5512
148.6858
155.8317
157.8141
158.3789
163.9220
166.2694
179.0444
183.5241
187.2477
190.4853
192.7093
194.4071
201.5029
205.7713
206.8069
214.2261
223.4551
224.5671
226.6075
230.5310
232.9087
238.8633
242.3130
254.6525
260.6061
263.1310
271.2599
273.3340
275.5995
278.4002
281.1035
283.4605
288.3207
298.2408
303.6773
322.6711
326.0729
326.7684
327.1649
335.6178
338.0202
340.9590
347.6751
359.3384
364.3161
368.9759
371.9059
374.7103
377.9617
384.3388
394.5900
399.9174
400.2507
414.3753
416.3174
417.7942
418.5638
423.5178
430.0531
434.0253
439.0622
450.4753
461.4849
464.9074
466.1923
469.1397
477.9664
503.9299
512.8041
517.0704
530.6839
531.0149
531.5743
538.6122
539.7317
541.2437
542.4920
544.4377
560.9913
568.6964
591.8974
595.9366
604.2903
622.2987
622.8180
625.4045
630.5977
632.4892
634.2375
634.8199
642.4674
652.7909
658.4360
670.4986
677.3623
696.7260
705.1631
709.8753
713.8044
713.9124
735.0950
751.4352
759.1054
760.8481
769.6991
771.4304
775.5305
781.5632
783.1227
790.9248
793.1682
801.2384
804.5162
813.4086
815.5298
821.9039
829.4013
848.5410
852.6173
857.7735
863.0390
872.1149
874.3896
883.1108
890.0520
892.2835
892.8898
899.8111
903.0814
909.5315
914.0083
923.4002
925.3652
927.1426
927.8857
941.8383
943.7249
945.5945
948.6010
956.5608
959.4529
970.9016
972.6859
973.2338
975.1060
982.8832
986.8144
995.2192
996.2312
996.7774
1000.7561
1012.7178
1015.6705
1024.2019
1025.0027
1025.9096
1027.9417
1034.2286
1036.8092
1043.0394
1048.0270
1048.2562
1053.0806
1054.0540
1054.5489
1056.4804
1057.0302
1057.7927
1060.7453
1061.6138
1063.6344
1065.6929
1067.2814
1070.3567
1071.1801
1077.6227
1081.3380
1082.0893
1082.6148
1086.8326
1107.2994
1107.4818
1120.1421
1133.2860
1147.6718
1174.2748
1180.5580
1183.5047
1186.2862
1186.5994
1188.1239
1190.3058
1193.7652
1199.6556
1200.6315
1211.5546
1212.9389
1214.7759
1217.0474
1223.5923
1224.1592
1231.7836
1232.6793
1234.6111
1237.9980
1238.6849
1240.5208
1240.9116
1242.9922
1243.5543
1253.3180
1258.0328
1273.0004
1275.7982
1278.4187
1283.3588
1286.5413
1291.4307
1292.0807
1292.8688
1295.9628
1309.2457
1319.0870
1320.2293
1328.8637
1336.5754
1340.6519
1345.5317
1354.3606
1360.7287
1367.6461
1369.4059
1369.4997
1370.7912
1406.0737
1407.0021
1410.7761
1418.8393
1420.7386
1421.2044
1422.3948
1435.3437
1436.1731
1438.3909
1440.7952
1445.5212
1445.9058
1446.5814
1446.5916
1451.9407
1454.5157
1468.2493
1486.4436
1489.2907
1490.2946
1490.9435
1498.5008
1500.6419
1502.3348
1503.8462
1504.5420
1505.2448
1507.0611
1507.3508
1507.8321
1507.8600
1507.9566
1508.2434
1512.8110
1513.8006
1514.1517
1515.6524
1515.8077
1517.5854
1518.8794
1519.6889
1520.2206
1521.8643
1522.6667
1522.7109
1524.9762
1525.3263
1525.6101
1526.8082
1528.4387
1533.4095
1536.8005
1537.2614
1543.3871
1548.2460
1550.0975
1558.4122
1602.0748
1604.7726
1627.2039
1632.2432
1635.4948
1637.6262
1638.7770
1640.2969
1647.3356
1654.1942
1659.1714
1661.2111
1795.3711
1805.6190
3034.8328
3037.9182
3038.0767
3040.8799
3042.1848
3044.1747
3044.3867
3044.5915
3044.9049
3046.7657
3051.6517
3052.2611
3052.7494
3062.5098
3082.8061
3083.4838
3084.4020
3084.9898
3086.4857
3088.7204
3092.0241
3098.0265
3100.9267
3102.2040
3102.7916
3104.0965
3107.7997
3108.9310
3114.3442
3115.0580
3116.3871
3116.8748
3124.4034
3124.5750
3126.5245
3126.6069
3135.8005
3140.3319
3140.9049
3157.2002
3158.6209
3161.2791
3162.2533
3162.6111
3164.3852
3168.1952
3169.4914
3179.4302
3183.1760
3185.5405
3185.9275
3186.9253
3187.9927
3190.8232
3194.2187
3194.3141
3194.5893
3195.1663
3195.6771
3197.4125
3203.0151
3205.3332
3210.1415
3210.6735
3212.8605
3213.5797
3227.7832
3228.4659
3230.2684
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.4477
3.5361
-0.6650
4.3517
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-424.4236
-410.9161
-414.4734
26.4351
-5.1212
2.3614
Report data
This HTML file