GENERAL INFO
Title:
L5b_S1_allyl_endo
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/9035
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 - Grimme-D3
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:
-3263.40601080
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.9897
-2.1351
0.9443
5.5089
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-278.3900
-351.9330
-354.2856
2.2359
1.5571
1.9919
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3263.40601080
Eh
Zero-point correction
1.046848
Eh
Thermal correction to Energy
1.106914
Eh
Thermal correction to Enthalpy
1.107859
Eh
Thermal correction to Gibbs Free Energy
0.954947
Eh
Sum of electronic and zero-point Energies
-3262.359163
Eh
Sum of electronic and thermal Energies
-3262.299096
Eh
Sum of electronic and thermal Enthalpies
-3262.298152
Eh
Sum of electronic and thermal Free Energies
-3262.451064
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.5557
21.9319
25.5708
27.4565
39.8068
42.1687
45.3164
49.3146
52.0474
54.7046
58.0353
63.3592
69.6141
72.0440
74.4481
79.0768
84.0118
85.1197
93.6482
97.0423
98.4253
102.6617
107.4639
112.2479
129.0283
133.2449
138.2006
144.8820
149.5163
155.7144
156.3362
160.8585
169.7039
174.2271
182.2868
184.9125
196.8735
200.2840
202.4270
208.6382
212.0606
219.9036
231.0020
234.4058
235.5256
237.3085
240.7056
252.8461
254.2504
266.9956
272.0308
280.2609
283.4474
284.6224
291.1766
299.2869
303.9001
307.6848
318.4028
319.4649
326.7656
334.1250
338.0184
345.1919
348.8678
355.4055
359.5083
366.5677
367.4935
369.9344
374.3714
379.1473
385.3117
392.5687
394.4042
405.2758
409.6828
412.2796
416.8826
419.8198
427.9643
430.7949
431.6873
434.6816
442.7546
453.1473
465.4760
470.8911
474.6775
487.8984
500.4254
508.4576
516.5632
520.7560
521.4500
525.9838
532.6659
538.5715
540.9510
542.3424
546.6489
554.2730
565.2128
594.2244
602.3343
607.1132
628.2424
630.7914
631.4950
633.2050
633.9133
639.5425
641.6002
652.0109
663.2165
674.3049
682.5909
696.0849
701.9817
703.0106
728.9574
730.9825
760.4179
764.3467
771.2062
773.5913
775.1652
779.3642
789.4597
792.7756
793.2962
806.7005
816.0776
818.7822
836.3143
842.8626
855.2601
857.4991
868.5767
886.4877
891.6111
895.9308
896.8484
899.9588
902.4298
903.2720
907.9930
912.2230
922.0555
924.4950
931.1990
931.7926
932.7192
939.2505
946.2796
947.3819
951.8644
953.4030
955.8923
972.6260
981.6959
984.1084
988.2481
990.9195
997.5073
1003.5082
1008.2988
1014.2796
1016.2859
1018.7146
1025.6580
1030.0088
1031.5384
1036.8498
1042.3327
1044.4221
1046.7027
1054.4148
1056.6707
1058.0582
1058.5219
1058.9456
1061.3908
1064.6974
1067.3386
1070.7392
1071.5373
1073.8446
1077.4196
1078.9957
1082.7212
1084.0805
1084.9084
1088.5878
1113.2958
1119.8828
1120.3358
1140.4963
1153.4281
1178.1678
1187.9722
1199.3711
1200.3305
1201.1909
1201.6082
1210.9754
1211.5916
1221.7715
1225.5698
1233.1781
1237.8673
1238.8650
1240.5951
1241.6583
1242.9202
1243.6502
1246.1420
1252.1119
1256.4372
1258.4966
1271.5918
1282.3097
1284.9066
1290.4350
1296.1657
1299.2161
1300.4367
1304.1343
1318.7665
1321.9976
1327.0575
1327.2185
1336.1686
1345.5053
1346.1937
1353.3574
1367.3322
1374.3928
1375.1145
1376.5866
1415.0248
1419.6105
1426.9846
1430.0574
1430.6940
1438.4287
1440.1787
1441.9440
1445.8124
1447.6362
1448.8604
1449.0505
1451.2243
1451.4387
1457.7384
1460.5652
1461.3222
1471.3174
1493.8002
1495.6885
1502.1222
1503.7494
1504.6692
1506.7426
1507.0010
1508.9321
1509.1154
1509.7749
1515.8678
1518.9337
1520.6208
1520.8753
1521.2429
1521.6388
1522.1676
1522.8017
1523.6552
1526.6346
1526.7681
1528.0999
1528.2630
1529.1802
1530.8342
1531.3432
1540.7769
1542.3270
1543.5127
1548.1135
1549.8263
1553.7658
1559.2852
1597.1770
1607.2132
1610.6881
1631.3110
1634.5667
1636.9254
1637.4267
1638.2560
1644.2820
1651.6455
1656.2905
1658.4638
1663.8232
3038.0286
3039.8491
3044.0972
3045.5412
3047.1249
3047.2479
3047.8066
3050.8180
3051.6322
3054.5483
3056.8146
3056.8758
3059.6746
3067.2728
3087.4566
3088.9018
3096.1740
3102.5095
3105.5040
3105.5659
3105.7226
3110.6646
3113.7533
3117.3069
3117.5041
3119.4782
3120.5434
3120.7245
3121.8763
3123.0646
3128.9640
3129.7458
3141.0673
3142.5791
3149.7308
3158.7888
3161.3826
3161.4474
3161.6927
3163.0284
3174.1978
3184.4492
3190.0301
3190.6508
3192.6663
3194.2567
3197.1889
3199.5928
3199.6599
3202.8577
3203.9172
3204.6878
3211.1674
3214.3754
3215.2756
3215.6543
3217.3134
3225.5036
3229.8258
3230.6975
3231.9213
3244.3604
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.9897
-2.1351
0.9443
5.5089
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-278.3900
-351.9330
-354.2857
2.2359
1.5570
1.9919
Report data
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