GENERAL INFO
Title:
L5b_S2_NH3_TS_endo_S_trans
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/9029
Program:
Gaussian 09 EM64L-G09RevA.02
Author:
Biosca, Maria
Formula:
C 47 H 61 N 1 O 3 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:
1 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
UFF
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2974.37653251
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8601
11.1577
-6.6063
12.9953
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-274.1474
-262.8342
-303.7276
-9.0822
3.2010
-34.2145
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2974.37653251
Eh
Zero-point correction
0.982219
Eh
Thermal correction to Energy
1.039765
Eh
Thermal correction to Enthalpy
1.040709
Eh
Thermal correction to Gibbs Free Energy
0.888031
Eh
Sum of electronic and zero-point Energies
-2973.394313
Eh
Sum of electronic and thermal Energies
-2973.336768
Eh
Sum of electronic and thermal Enthalpies
-2973.335823
Eh
Sum of electronic and thermal Free Energies
-2973.488501
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-266.1685
5.3900
9.4730
18.8194
22.1252
23.4862
32.3202
40.9627
44.8054
46.4655
48.9298
52.4012
58.4354
61.3224
67.3982
70.9559
75.4280
82.4861
86.0250
89.3159
93.9649
102.0958
107.2140
111.8630
119.4099
131.2349
136.1233
139.1732
142.3620
145.8169
155.9089
161.3041
165.9629
170.3514
177.5931
183.2660
185.1782
191.4852
191.9782
198.7496
203.3346
216.0028
223.4328
225.8696
227.1159
233.6110
237.5377
239.7151
258.0263
259.8163
268.2307
274.2408
276.1555
279.2169
285.0360
289.9243
297.6029
301.0852
319.0010
327.2236
328.2971
330.0009
337.6354
338.6371
342.8319
346.3173
349.9446
359.1696
359.7831
364.1822
377.7659
383.5672
394.1482
399.4960
413.9029
416.4839
423.4065
434.0973
435.7570
447.1939
449.8358
456.8754
459.7206
464.8772
468.5687
481.3546
500.8235
506.3824
514.1411
515.9641
528.5965
529.9401
532.0304
533.2554
536.6342
539.4676
541.6788
560.8302
577.5862
590.5671
603.3141
623.3096
624.2377
626.6527
632.7209
642.6173
653.9034
670.5734
678.4889
708.0932
719.8819
726.9268
732.4733
754.9873
760.4137
769.0358
774.6832
788.6231
790.8498
795.9609
803.7162
807.0776
813.7437
821.1035
831.6182
838.8651
856.9814
858.8498
876.5125
885.4266
887.0460
891.9612
897.4167
905.5668
906.6034
915.0911
916.7885
925.0143
928.2105
940.4090
940.8553
942.5719
944.9262
947.9508
956.8532
957.3136
973.7012
974.7354
992.4762
998.0104
1008.2249
1022.1832
1023.0224
1024.5827
1027.2514
1031.9729
1039.2629
1042.4235
1045.1557
1049.3653
1052.5662
1054.6733
1056.1378
1059.0790
1059.6518
1062.2695
1063.4179
1066.0066
1066.5457
1069.1883
1072.9104
1074.6347
1079.6850
1081.6592
1082.2774
1090.3655
1108.5770
1129.1050
1133.2469
1148.5696
1170.2129
1172.0408
1180.3582
1185.7562
1190.4410
1192.3799
1198.7411
1201.6720
1229.6749
1232.5093
1235.2716
1238.4580
1238.6152
1238.8120
1241.9467
1244.1176
1245.9474
1251.9473
1261.0255
1275.7597
1284.4014
1284.9770
1286.2049
1292.3939
1294.9580
1300.9971
1310.7526
1320.5445
1320.6794
1334.8518
1340.2716
1350.1538
1365.8805
1371.2380
1371.8291
1389.7311
1411.0190
1415.2154
1416.4775
1418.0561
1420.4710
1424.8135
1425.5670
1436.8507
1437.0659
1438.0284
1440.9960
1443.8004
1445.5728
1447.1170
1447.3237
1454.4472
1455.4847
1465.8921
1467.5146
1484.8202
1489.8604
1500.4036
1500.7248
1501.2833
1503.0164
1505.9863
1506.1911
1507.2314
1508.2432
1509.3488
1512.1990
1513.3005
1514.1271
1515.3818
1517.5822
1519.1941
1519.6159
1519.9732
1520.8220
1521.0378
1522.5240
1522.5903
1524.1739
1524.3497
1525.2345
1527.2141
1527.3099
1528.3196
1533.3207
1535.3119
1547.2832
1548.0155
1603.2982
1605.3788
1628.4964
1635.7775
1638.5004
1641.2992
1647.9684
1662.2955
1683.6673
1689.2131
3037.4916
3039.9779
3040.8942
3045.0012
3045.5669
3045.6850
3046.2546
3046.5224
3047.3636
3048.3327
3049.4071
3049.5126
3054.1888
3055.6892
3055.7716
3059.9415
3060.0264
3071.9819
3087.0550
3088.2766
3092.3163
3094.8733
3100.7867
3104.4097
3104.5249
3105.7258
3105.8196
3109.0849
3111.4845
3111.5621
3115.5664
3116.3531
3117.4325
3118.6314
3119.8227
3120.5832
3129.0981
3129.1285
3129.1694
3136.6217
3152.4599
3156.2049
3160.4154
3161.5739
3163.4785
3181.9683
3184.9904
3190.9034
3191.9260
3197.2453
3198.9285
3200.8953
3212.7886
3215.0813
3223.6654
3228.2844
3234.4997
3248.6832
3456.6223
3590.9318
3595.0972
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8601
11.1577
-6.6063
12.9953
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-274.1474
-262.8342
-303.7276
-9.0822
3.2010
-34.2145
Report data
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