GENERAL INFO
Title:
L5b_S1_DMM_TS_endo_S
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/9048
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 TS
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:
-3758.96877314
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.8955
16.4810
2.4248
18.0292
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-408.6959
-474.7314
-411.7380
62.4676
14.9934
-6.3621
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3758.96877314
Eh
Zero-point correction
1.163030
Eh
Thermal correction to Energy
1.236068
Eh
Thermal correction to Enthalpy
1.237012
Eh
Thermal correction to Gibbs Free Energy
1.049572
Eh
Sum of electronic and zero-point Energies
-3757.805743
Eh
Sum of electronic and thermal Energies
-3757.732705
Eh
Sum of electronic and thermal Enthalpies
-3757.731761
Eh
Sum of electronic and thermal Free Energies
-3757.919202
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-25.0431
10.3197
11.3830
17.0023
19.1517
20.5100
25.1309
30.8864
34.4595
37.5400
38.2841
43.4002
46.6695
47.4321
48.3258
49.5881
52.0537
55.0687
58.8582
58.9543
60.8265
69.0879
72.5958
74.3270
75.7200
80.3328
81.7210
87.5408
89.8443
92.8990
94.1105
101.7164
113.1310
119.4057
123.5135
127.9545
131.1121
139.7243
141.7054
142.7370
144.0412
146.2850
151.2729
160.4933
163.6315
169.5267
175.8921
178.7008
184.1661
185.6123
191.8540
193.5400
199.1021
203.2912
203.5663
209.6692
213.0039
224.0997
227.3515
231.0517
234.2833
237.3363
238.2433
258.4934
265.2177
271.5456
272.2009
273.5777
277.7616
281.1020
287.7579
291.3937
299.2915
303.7202
312.9768
320.5687
326.6064
331.1747
332.2877
338.3373
339.7312
342.7401
346.7563
348.2727
350.3389
361.3623
366.4427
370.4143
376.4871
377.5547
381.6764
392.9978
400.4061
413.5519
414.3837
415.1348
418.4990
423.1072
424.9920
426.5272
432.5518
438.2124
449.9724
460.6254
465.0869
468.9685
479.1482
503.6423
505.0668
513.2886
515.7658
520.4574
528.4331
530.1949
532.6084
537.3461
540.1389
540.8315
549.7176
559.7175
589.5027
595.4985
604.2971
622.2826
623.3586
625.9819
630.5062
632.1501
632.6319
636.7909
642.5613
653.7433
670.4984
677.7746
693.6491
704.5786
707.7275
708.2059
719.4345
719.6784
733.1004
736.6448
753.6092
754.8177
762.0008
768.3640
771.8337
775.7014
778.0508
782.2024
788.5421
790.0852
794.9788
804.9818
807.7046
817.3297
819.9893
837.6789
840.6330
847.0513
851.9087
856.2181
866.5794
875.5156
884.1131
887.2392
893.6034
895.5374
900.8886
904.3754
913.5038
917.7705
918.9277
924.2834
927.5271
929.8398
937.8042
942.5991
944.0428
944.7060
947.5770
961.8815
962.5024
970.4856
972.8707
977.1392
977.5092
990.6619
994.3750
999.5589
1000.3388
1003.8205
1013.6655
1014.3761
1021.2310
1025.6479
1027.2088
1031.5503
1037.0370
1041.2449
1044.7575
1047.2529
1053.8524
1055.0151
1056.2231
1056.3668
1057.4346
1060.3313
1061.5895
1063.1351
1065.9343
1066.2911
1070.7311
1071.1706
1071.9197
1078.0922
1081.1274
1082.0367
1083.2075
1100.7970
1107.5861
1110.8425
1115.0015
1134.6568
1147.9417
1150.1034
1170.1558
1178.4851
1179.2087
1184.8799
1189.2842
1190.1214
1191.3685
1197.2298
1198.6476
1201.4533
1204.6489
1211.6217
1213.2937
1217.3912
1227.7240
1231.9209
1233.3873
1235.7431
1236.1317
1237.2918
1238.1836
1240.0876
1242.6576
1243.9753
1250.2277
1262.2021
1275.8420
1284.8261
1285.5430
1290.2126
1291.7586
1292.8720
1294.9954
1296.2884
1310.1050
1313.9817
1320.7975
1321.0492
1335.4140
1340.5471
1342.5277
1357.8119
1361.8623
1372.4727
1373.0621
1376.7194
1410.2714
1410.7767
1420.6153
1421.8066
1423.9515
1424.7227
1434.0348
1437.3588
1437.8557
1441.0321
1442.5242
1445.0212
1445.5930
1445.8537
1446.2370
1447.4790
1453.6904
1455.4830
1467.9889
1488.1930
1489.7578
1492.4511
1499.1734
1500.1944
1501.4854
1503.0791
1503.5410
1504.6835
1504.9968
1507.1347
1507.7893
1508.1735
1510.4171
1511.2793
1512.8490
1513.1365
1515.7889
1516.7038
1518.0631
1518.3911
1519.6973
1520.0183
1521.3242
1521.5294
1522.7313
1522.8347
1524.2422
1524.9173
1525.4869
1525.6580
1527.6559
1527.7970
1533.8642
1534.4997
1541.5241
1546.2319
1546.5153
1550.2697
1581.7982
1602.5779
1604.7777
1628.7556
1629.5081
1632.6362
1635.2273
1638.3409
1640.9100
1647.6554
1652.6664
1654.0965
1662.0001
1678.1649
1713.4478
3038.9142
3039.8294
3040.5328
3041.1695
3043.9563
3045.6317
3046.1704
3046.8101
3047.9230
3050.4393
3053.4942
3053.7589
3055.5707
3056.7056
3058.9794
3061.2408
3087.1492
3087.8478
3090.7119
3092.4685
3095.4571
3103.6456
3103.8052
3105.5427
3105.9226
3113.5321
3113.9901
3114.4699
3117.1958
3117.2462
3120.0997
3120.3579
3121.6987
3123.8008
3125.4199
3128.9137
3130.0744
3130.7565
3136.1172
3151.2617
3157.0380
3159.3094
3160.9479
3161.2165
3164.2433
3187.0495
3187.3027
3189.1561
3189.4532
3190.8006
3194.6309
3195.2247
3196.5978
3199.9865
3202.7028
3203.8820
3208.2503
3211.2062
3212.7131
3213.0465
3215.3563
3218.0706
3223.0439
3226.7080
3228.8717
3231.4771
3231.9887
3232.6163
3239.4318
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.8955
16.4811
2.4248
18.0292
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-408.6957
-474.7314
-411.7379
62.4677
14.9934
-6.3622
Report data
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