GENERAL INFO
Title:
L5b_S2_allyl_endo
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/9020
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Biosca, Maria
Formula:
C 47 H 58 O 3 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:
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:
-2917.82696771
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.4253
-4.5697
-2.0080
6.6707
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-254.3400
-294.8091
-308.6336
1.6346
3.3159
10.5747
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2917.82696771
Eh
Zero-point correction
0.946220
Eh
Thermal correction to Energy
1.000367
Eh
Thermal correction to Enthalpy
1.001311
Eh
Thermal correction to Gibbs Free Energy
0.859993
Eh
Sum of electronic and zero-point Energies
-2916.880748
Eh
Sum of electronic and thermal Energies
-2916.826601
Eh
Sum of electronic and thermal Enthalpies
-2916.825657
Eh
Sum of electronic and thermal Free Energies
-2916.966974
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.1718
18.7918
23.8428
35.0704
39.5401
41.1774
49.1648
49.7238
55.3751
57.9665
60.1452
68.4451
72.9484
77.8865
85.8911
91.5061
96.6251
100.2023
106.0572
116.4825
123.6201
132.3061
132.9806
140.7891
145.1203
146.7879
154.7987
164.7620
165.9060
170.4691
177.9013
185.6083
188.5428
195.2937
200.7168
204.1604
220.5084
225.2903
227.7032
228.7716
235.7503
239.6789
247.2213
252.4324
261.8623
265.5911
273.5990
277.8431
281.5530
284.4280
289.7077
294.0736
299.0374
310.4091
315.9138
326.2026
327.0495
335.1197
337.0032
342.2057
345.2527
350.7543
353.0791
357.6070
366.4345
370.6201
380.0826
387.3844
395.4125
400.9348
407.1540
418.0843
423.6002
426.1633
435.6639
443.3383
458.4438
466.4328
466.7097
470.3836
478.7680
504.5826
511.2441
514.5225
523.9632
529.6984
530.6596
534.2663
535.1770
541.4644
543.4787
549.8778
559.0464
589.3455
605.4991
622.9369
624.7371
627.0951
633.8816
647.5828
656.2228
669.8412
677.8794
699.8414
723.4991
732.9776
736.0475
757.2654
758.4262
767.2594
773.7229
787.2714
788.3674
796.5315
800.3056
809.5032
826.8693
834.1263
837.6644
847.0782
848.7923
862.6669
881.1661
883.8431
886.6032
894.2110
903.9317
905.2927
907.2069
913.7093
918.7007
924.0806
931.0361
942.6945
944.0383
946.6897
950.5111
952.7765
955.2166
961.4128
978.0540
978.4094
994.5781
997.5058
998.4744
1021.3844
1023.4183
1027.9776
1029.3900
1030.2279
1037.0419
1038.9281
1040.6874
1047.2303
1053.7775
1055.0727
1056.5404
1059.6319
1061.6297
1064.5224
1065.2505
1067.8394
1071.6835
1071.9230
1077.2681
1079.0243
1081.9991
1082.3624
1086.6133
1091.1115
1107.2263
1135.4544
1141.5440
1150.0533
1173.2142
1173.5479
1184.8340
1187.4476
1191.8665
1197.2504
1203.7326
1227.2957
1231.5408
1234.6276
1237.0285
1238.5607
1240.9994
1241.3730
1242.0805
1250.5699
1254.9866
1271.6018
1279.5713
1282.8918
1283.8507
1287.3417
1289.2979
1289.5882
1294.2030
1310.3647
1320.8716
1321.6605
1332.8332
1339.7512
1340.5885
1363.4170
1371.2681
1372.7417
1384.5217
1410.7010
1411.9048
1420.0800
1420.7193
1423.5439
1424.3409
1429.8113
1436.4904
1437.1526
1440.9749
1445.4712
1446.6723
1447.0224
1448.9715
1453.9101
1454.4154
1455.7445
1465.7253
1471.9726
1488.0985
1488.5782
1501.1723
1501.2776
1503.4969
1504.8005
1506.5936
1506.7143
1507.1711
1508.2500
1509.6667
1511.9705
1516.4641
1517.1111
1517.6160
1518.0995
1519.0306
1519.1111
1519.5585
1519.8432
1521.0350
1521.5570
1522.1533
1523.7086
1524.5319
1526.2234
1527.2268
1529.0506
1534.6244
1535.3211
1541.2153
1547.3079
1550.8479
1602.3012
1604.7730
1629.3437
1635.4971
1637.7179
1640.5569
1647.9497
1662.2383
3032.3080
3041.2043
3041.8558
3046.0965
3047.6121
3048.1191
3048.4002
3049.9955
3050.4225
3050.9222
3051.6257
3056.2918
3056.6059
3057.9968
3058.6917
3059.0731
3059.5186
3077.7318
3089.3435
3089.5786
3094.0491
3095.8290
3104.5472
3108.7987
3108.9942
3109.6836
3109.9836
3110.1124
3111.2503
3117.6554
3117.7802
3119.6528
3119.9697
3120.3496
3121.1072
3123.8701
3129.9706
3130.4910
3138.2032
3144.4133
3148.1689
3152.7977
3160.5171
3161.4855
3166.8101
3179.1468
3194.2897
3195.0343
3200.3008
3203.2889
3203.8187
3206.4523
3215.4461
3217.5781
3220.2404
3230.6706
3233.7012
3238.5431
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.4253
-4.5697
-2.0081
6.6707
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-254.3400
-294.8091
-308.6337
1.6345
3.3159
10.5747
Report data
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