GENERAL INFO
Title:
L5b_S2_NH3_TS_endo_S
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/9030
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:
-2974.37820616
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.5307
11.4828
-5.5477
15.3429
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-258.6965
-256.6530
-310.9792
29.9506
-20.2195
-31.3577
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2974.37820616
Eh
Zero-point correction
0.982722
Eh
Thermal correction to Energy
1.039954
Eh
Thermal correction to Enthalpy
1.040898
Eh
Thermal correction to Gibbs Free Energy
0.891158
Eh
Sum of electronic and zero-point Energies
-2973.395484
Eh
Sum of electronic and thermal Energies
-2973.338252
Eh
Sum of electronic and thermal Enthalpies
-2973.337308
Eh
Sum of electronic and thermal Free Energies
-2973.487048
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-250.8491
13.6302
15.6980
20.1014
26.8988
30.4211
37.6646
44.0371
44.9358
49.1219
50.9889
54.4751
59.4306
65.0525
70.8981
72.4896
77.0880
79.3784
90.9042
92.6741
96.1584
107.8726
110.4461
119.2720
127.3968
129.0231
134.2852
140.0676
144.3877
153.7082
160.5715
164.2964
173.3717
175.0639
177.4854
185.2347
189.7423
195.1542
199.0101
200.3523
202.5076
215.7761
221.1869
223.8439
227.2721
234.0755
235.7829
237.7776
258.5777
262.3655
267.6457
272.8752
274.0409
277.9400
282.0993
291.8673
296.4417
302.3735
319.6872
325.5363
329.1708
337.2291
338.7773
342.8579
344.4280
347.8247
355.3933
359.8590
364.1985
374.6626
377.6222
382.9332
393.9549
400.0907
414.8161
417.5572
423.9815
433.8619
437.5422
450.5250
457.2387
459.5265
465.6261
467.4908
469.2880
480.3855
504.9155
507.4924
513.6217
515.5467
529.2978
529.7946
531.5687
537.4917
539.5933
540.1270
541.5248
560.3382
584.0410
590.2853
603.6279
622.0696
623.9313
626.4420
632.1521
642.1982
654.8471
670.3494
678.0111
708.0418
720.1533
729.3116
733.5457
754.9440
761.2101
768.7097
774.6124
788.7118
790.0684
796.0935
804.2280
807.1399
819.2808
822.9951
835.1976
838.1015
856.9767
858.0977
875.8400
885.1137
888.4069
893.0620
896.3547
902.2837
904.0190
914.9670
916.5289
924.4977
928.5008
941.9235
942.9369
945.7224
946.3753
948.8626
958.7377
963.4449
974.2035
977.9144
992.0995
998.4639
1012.5016
1021.2557
1022.1994
1026.6617
1030.2535
1033.8594
1037.0778
1040.9170
1045.2001
1047.4420
1052.2612
1054.7064
1056.0560
1058.7023
1059.7538
1063.0409
1063.8310
1065.6306
1069.1882
1069.6021
1071.6469
1075.2461
1080.0514
1081.7607
1082.1438
1090.8739
1107.2377
1132.9811
1133.8335
1148.0563
1172.2822
1173.1293
1184.5508
1185.2060
1190.9687
1197.1689
1199.7047
1201.6754
1228.4405
1233.3136
1234.9096
1237.6766
1238.0815
1238.3938
1241.0928
1244.0809
1247.5548
1251.5544
1255.3033
1275.9228
1283.6433
1285.7113
1286.6204
1286.8271
1292.9608
1297.2083
1309.9337
1320.2950
1320.6600
1335.1840
1339.9371
1357.1548
1367.0986
1371.8846
1373.8481
1390.6229
1410.0635
1414.6319
1415.5363
1418.3298
1422.5169
1423.1794
1425.3736
1434.3790
1436.8500
1437.7346
1440.2049
1445.0802
1445.1504
1445.7956
1446.6194
1452.6096
1456.3130
1466.8831
1470.6813
1484.3958
1489.3530
1500.7116
1501.0793
1502.8221
1503.3905
1505.2815
1506.5855
1506.8720
1508.3627
1508.7497
1509.3847
1512.4657
1513.7276
1514.1561
1517.3781
1517.6835
1518.2612
1519.5354
1520.3601
1520.5406
1521.8446
1522.0987
1522.9252
1523.6525
1524.9226
1525.5619
1527.0291
1528.5783
1534.0423
1534.5847
1546.4105
1548.8091
1601.8993
1604.2535
1628.4497
1635.5928
1638.2952
1640.5079
1647.3098
1662.3892
1684.5723
1692.6145
3039.8639
3040.6056
3043.1191
3043.3893
3045.4246
3045.5221
3046.0143
3047.0957
3047.5186
3047.5958
3048.2895
3049.4971
3054.5510
3055.6452
3056.6017
3060.7473
3061.0782
3085.4664
3087.5630
3088.2464
3093.0323
3094.7968
3098.2193
3104.8490
3105.4928
3106.6171
3107.0214
3109.0846
3109.8740
3112.0734
3115.0123
3116.0533
3116.5749
3118.6524
3120.2050
3120.3277
3127.8150
3127.8853
3128.9726
3136.5540
3148.7885
3155.1906
3159.0135
3159.5411
3165.7144
3181.7437
3184.5850
3190.1832
3191.4036
3197.8588
3198.2081
3200.4405
3212.7919
3214.4446
3224.2412
3227.7401
3236.9924
3240.0536
3455.7775
3589.4598
3595.9668
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.5307
11.4828
-5.5477
15.3429
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-258.6964
-256.6530
-310.9792
29.9504
-20.2195
-31.3577
Report data
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