GENERAL INFO
Title:
L5c_S1_DMM_olefin_exo
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/9064
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:
-3758.99872368
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9539
0.9963
0.3125
1.4143
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-414.1961
-385.9742
-422.1991
-12.6550
10.6121
6.1447
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3758.99872369
Eh
Zero-point correction
1.166523
Eh
Thermal correction to Energy
1.239128
Eh
Thermal correction to Enthalpy
1.240072
Eh
Thermal correction to Gibbs Free Energy
1.054270
Eh
Sum of electronic and zero-point Energies
-3757.832200
Eh
Sum of electronic and thermal Energies
-3757.759596
Eh
Sum of electronic and thermal Enthalpies
-3757.758651
Eh
Sum of electronic and thermal Free Energies
-3757.944454
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.6195
15.3114
18.1425
18.9933
21.0007
23.6882
29.3268
31.9657
37.4908
39.9786
40.1813
44.8619
46.8378
47.8659
49.2588
54.6647
56.2001
59.5428
60.6638
66.6445
67.1383
72.8605
75.6536
78.4467
79.4126
88.2456
90.8718
93.7227
97.6278
102.8913
106.9473
112.9019
123.5387
130.3105
139.3164
142.0776
144.4063
147.2184
148.8214
149.7764
151.6984
155.8715
161.8641
166.2783
167.1279
185.2842
189.0628
191.6308
193.7174
194.7208
198.1801
205.4162
207.2221
210.1200
220.6627
222.5086
225.8965
227.9838
230.5188
231.5912
234.0215
241.6440
247.5296
257.0625
259.7077
269.5161
271.9522
275.5695
285.6130
287.5903
290.3271
298.9363
307.5795
308.1067
315.2553
320.7902
322.5072
329.5747
339.2130
342.4433
348.5102
357.8347
359.9663
364.7164
366.7161
368.2215
377.0775
382.3518
385.4563
391.8521
400.0302
407.4354
409.3703
415.4231
417.4675
418.7557
423.7107
425.2219
429.5575
435.9304
442.6277
456.2779
463.3840
465.0235
467.9981
471.5537
505.6157
509.4308
519.2209
526.0092
529.8522
531.5593
532.8839
535.8980
539.2824
540.3422
544.5536
566.0635
587.1845
588.4894
603.0020
607.0840
607.6253
622.0333
625.6284
627.0864
630.2739
633.7096
635.5055
640.1542
647.6614
657.4447
669.3332
677.3586
698.1985
704.0596
706.3475
711.1717
715.4748
732.9760
751.7070
754.8169
763.7428
768.2018
771.0400
774.3775
780.1516
788.9391
791.3163
791.8469
795.8620
800.9499
807.6040
816.7284
821.6994
822.0600
848.8907
849.4668
861.8016
862.3088
875.6084
876.2988
877.8926
884.9341
888.0342
889.0178
899.0635
905.6935
908.4744
910.8902
916.8815
926.7398
927.5972
927.9141
932.7020
936.0987
943.2796
944.7265
947.4864
950.1020
965.3944
970.7051
971.9516
973.0107
974.6137
981.2125
984.7339
992.2870
992.9179
997.4983
1012.2486
1016.6248
1022.7120
1024.5376
1027.7026
1033.6206
1034.2433
1037.7270
1041.7679
1044.2854
1048.4045
1054.8425
1055.8540
1056.3101
1056.9592
1057.2542
1059.8529
1060.0159
1060.5245
1063.6572
1065.3956
1066.7233
1070.9361
1072.7814
1077.0640
1080.0837
1082.8165
1083.1644
1089.7911
1106.9771
1108.0753
1122.3802
1132.4420
1148.3752
1177.8505
1180.4529
1184.6966
1186.0682
1187.0356
1187.5203
1189.7999
1199.0684
1199.5225
1200.6062
1210.5952
1214.7254
1217.9254
1219.2294
1221.4450
1226.2214
1228.3260
1231.6973
1232.1441
1236.3777
1237.7636
1239.0547
1245.0861
1247.3852
1248.9296
1250.2059
1255.1858
1259.7133
1276.6571
1283.2403
1285.8870
1287.4610
1289.8346
1292.0832
1294.9961
1295.5401
1310.8548
1315.5883
1320.6847
1323.3845
1334.9624
1339.5125
1340.5831
1344.9489
1355.3108
1368.4210
1369.1900
1369.9511
1380.4262
1405.2701
1408.5734
1419.1497
1419.8015
1421.9071
1423.3895
1427.4357
1434.5104
1436.2150
1440.1888
1440.6001
1445.1426
1445.6507
1446.0697
1447.4277
1453.5992
1456.8510
1471.3453
1486.0805
1490.1904
1491.8393
1492.9204
1499.0973
1500.8286
1501.9090
1503.5980
1504.4699
1505.2324
1506.3626
1506.6218
1507.2094
1507.3809
1507.4721
1508.6802
1511.2036
1511.6685
1512.6524
1512.7564
1514.6161
1515.2448
1517.8831
1519.0142
1520.4207
1520.9378
1521.9178
1523.8883
1524.3303
1524.9572
1525.8881
1529.2863
1531.7876
1532.0486
1533.4428
1535.8636
1541.7246
1545.3271
1547.2403
1559.5137
1601.7839
1604.8482
1628.6067
1631.4417
1635.9898
1637.7271
1638.8160
1642.3187
1650.5521
1653.3841
1660.0127
1661.0808
1786.0269
1810.0150
3038.2874
3038.5000
3038.8456
3040.4100
3042.6625
3044.1004
3044.1580
3045.2191
3050.2161
3050.6309
3051.2506
3059.6737
3060.5253
3060.5694
3082.2058
3084.6265
3086.0071
3086.7694
3089.8398
3091.9583
3096.1464
3100.1306
3101.0203
3102.5307
3104.9844
3108.2479
3108.9975
3113.9051
3114.1027
3116.4029
3119.7894
3120.8829
3123.6168
3125.6626
3126.0208
3126.6711
3128.3395
3129.2191
3132.0904
3133.7245
3160.2925
3161.0417
3162.3318
3165.2292
3168.4406
3168.6387
3170.5790
3178.5353
3179.8054
3180.3578
3185.3719
3185.8315
3188.1651
3188.6227
3193.3471
3194.0138
3194.2625
3196.5974
3198.4790
3198.6105
3200.4355
3204.7407
3207.9152
3209.7732
3211.5874
3212.2224
3216.5788
3228.0737
3239.1922
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9539
0.9963
0.3125
1.4143
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-414.1961
-385.9742
-422.1990
-12.6549
10.6120
6.1447
Report data
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