GENERAL INFO
Title:
L5b_S1_DMM_TS_exo
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/9051
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:
-3758.95893085
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.2003
-15.6018
-7.1606
18.2519
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-395.4164
-470.3157
-423.9426
48.9417
28.1250
-28.3301
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3758.95893085
Eh
Zero-point correction
1.163553
Eh
Thermal correction to Energy
1.236460
Eh
Thermal correction to Enthalpy
1.237404
Eh
Thermal correction to Gibbs Free Energy
1.051502
Eh
Sum of electronic and zero-point Energies
-3757.795378
Eh
Sum of electronic and thermal Energies
-3757.722471
Eh
Sum of electronic and thermal Enthalpies
-3757.721527
Eh
Sum of electronic and thermal Free Energies
-3757.907429
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-36.3675
14.9848
17.2039
17.5362
21.5891
24.6584
26.4979
31.2178
33.7108
41.0667
41.5583
44.0288
44.6633
47.6759
48.7207
50.3452
52.7979
55.1034
57.5847
62.0848
62.3685
64.8066
70.1213
76.8226
77.8420
80.3553
85.6522
87.7181
90.8866
97.8519
99.0249
103.8077
110.2667
116.4104
124.0083
127.9602
130.2413
137.1523
142.5094
143.8518
145.5632
146.4853
152.6054
158.4646
168.2843
171.9277
175.9038
186.1072
190.3209
191.6219
193.0885
194.1897
196.9487
202.9837
208.7463
211.9244
220.7907
223.8807
229.3071
233.9298
235.8707
236.4953
240.0669
258.6666
260.4705
266.5545
273.2852
273.7471
279.3277
282.5092
286.4153
291.1291
294.3624
295.9753
310.7049
321.1323
324.1446
330.3887
336.0664
337.7812
339.9738
344.4575
348.6526
354.6769
356.6119
366.3623
369.9104
379.5615
381.1022
385.1314
387.8179
392.9702
396.5521
405.9611
407.1651
412.7086
414.4613
417.7111
420.9481
424.9278
425.7521
436.9370
447.5910
458.6751
462.0557
469.9696
474.3002
500.6079
503.0226
512.5448
515.3708
516.7615
526.7295
528.7726
533.4954
536.1569
539.0441
541.1101
549.4707
560.3446
588.7050
594.6876
605.4374
621.9280
622.8387
625.3916
629.9540
631.4829
632.7834
636.6163
647.2646
649.7710
670.6678
676.9145
697.5654
700.7791
702.4367
710.1072
717.5788
726.2983
733.6707
738.1254
752.4002
754.1869
757.0900
769.0088
771.5405
774.3426
778.4764
784.7874
788.2652
790.5097
794.7590
796.1356
805.9421
817.8266
820.0458
838.1854
848.0403
850.2108
854.5694
857.4139
863.4428
881.1470
882.6607
888.0717
890.8031
894.4945
901.9854
903.2672
911.1134
917.6763
921.5313
924.3299
928.7834
932.7467
941.7388
942.6893
944.1825
944.7051
947.4093
949.1327
964.0071
971.1144
975.7332
976.9127
978.7409
990.5986
994.1774
995.1177
1000.9011
1006.6934
1014.2181
1014.9075
1020.7275
1025.5007
1026.8248
1032.1503
1037.4793
1040.9438
1043.3159
1047.4820
1054.2297
1054.3788
1056.7159
1056.8905
1057.2043
1061.7329
1062.6510
1062.9743
1066.0415
1066.8457
1070.8751
1071.1593
1074.2087
1078.4607
1080.1824
1080.7679
1081.8571
1102.0457
1107.2788
1111.0321
1115.6071
1135.9605
1149.4199
1151.9816
1173.7136
1180.1547
1184.1051
1184.8510
1188.5802
1190.8248
1191.4885
1197.1248
1197.1572
1201.8250
1208.3537
1214.4723
1215.4384
1220.7161
1228.6912
1233.5463
1235.7938
1236.6543
1237.2025
1237.6463
1239.8855
1240.1748
1243.8034
1251.4229
1256.9021
1268.5562
1278.8761
1282.7709
1286.3919
1292.1693
1292.6140
1294.4493
1294.6809
1297.8451
1310.4487
1314.0896
1320.3950
1320.5070
1335.3766
1340.9121
1344.6104
1349.9836
1361.5506
1371.5018
1372.7267
1379.3726
1411.2846
1419.7157
1420.8807
1423.3837
1423.9531
1434.7426
1435.9170
1436.9263
1439.1184
1440.9161
1442.8758
1445.5996
1445.7845
1446.0464
1447.4758
1450.4766
1453.4471
1455.5151
1466.9062
1489.2479
1489.7816
1492.5129
1500.7420
1500.7761
1501.0491
1502.7060
1504.5269
1505.0341
1506.3828
1507.4486
1507.6958
1508.2538
1508.4540
1511.2530
1511.8842
1512.5676
1515.2322
1516.8836
1518.0765
1518.3481
1519.8091
1520.7241
1521.0992
1521.7934
1522.2720
1523.4586
1524.4505
1524.6776
1526.8911
1527.4240
1529.2592
1533.7367
1534.6874
1534.7802
1541.4576
1547.0346
1547.1885
1550.6929
1582.3970
1603.3154
1605.3297
1629.0928
1629.3634
1632.1831
1635.6753
1637.3467
1641.5871
1647.9778
1652.0464
1653.7396
1662.7301
1675.8491
1718.2938
3037.8740
3039.2990
3043.5401
3045.4837
3045.9100
3046.0804
3047.5887
3048.1048
3048.3491
3052.7482
3054.8080
3055.1255
3055.3000
3057.6920
3059.6487
3062.0772
3084.8740
3086.5554
3090.5076
3092.7002
3104.3839
3107.0185
3108.0515
3109.1153
3113.4197
3113.6949
3115.7731
3118.1044
3118.8092
3120.2046
3120.4089
3121.6952
3122.1625
3125.2143
3126.8350
3127.7445
3137.8657
3140.2497
3150.2915
3152.2032
3155.2763
3159.8219
3160.7510
3162.9110
3163.4315
3169.3248
3170.5200
3188.9841
3189.4679
3190.6790
3193.7899
3194.0848
3197.6902
3200.4811
3201.5356
3202.6098
3208.4052
3210.4098
3212.8633
3213.4074
3215.8713
3217.8972
3219.8727
3223.8397
3230.4972
3231.8458
3234.7740
3244.0174
3247.5037
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.2002
-15.6018
-7.1606
18.2519
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-395.4163
-470.3157
-423.9425
48.9417
28.1250
-28.3301
Report data
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