GENERAL INFO
Title:
L5b_S2_NH3_TS_exo_S
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/9033
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:
-2974.37890471
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.7276
-12.2459
-4.2828
15.1003
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-263.8242
-245.8759
-318.4724
30.3945
11.8362
22.9135
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2974.37890471
Eh
Zero-point correction
0.983464
Eh
Thermal correction to Energy
1.040483
Eh
Thermal correction to Enthalpy
1.041428
Eh
Thermal correction to Gibbs Free Energy
0.892285
Eh
Sum of electronic and zero-point Energies
-2973.395441
Eh
Sum of electronic and thermal Energies
-2973.338421
Eh
Sum of electronic and thermal Enthalpies
-2973.337477
Eh
Sum of electronic and thermal Free Energies
-2973.486620
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-243.8776
13.0874
17.2446
20.5940
26.4531
31.8751
36.7527
40.7833
44.7147
46.9347
50.4648
56.9789
58.7111
64.0937
71.9601
73.1165
77.5067
83.4914
94.1271
95.2462
98.9931
109.0557
111.2871
122.9832
126.7814
131.3948
133.3899
143.5988
148.1919
152.3946
161.4754
165.4507
171.4862
176.9064
177.3019
184.0959
191.6791
199.8403
201.3586
203.3720
216.7752
224.3819
225.1161
227.9658
230.7038
234.4996
237.6299
240.8515
257.4966
263.8770
268.2028
272.2098
276.8659
281.7603
286.6248
290.2022
296.8906
306.6769
321.6398
327.8826
333.0384
338.9327
339.3657
343.1207
348.6155
356.7034
359.5889
364.5581
365.0382
376.8388
382.3984
384.0211
393.6111
399.9144
413.6387
416.1491
424.8508
434.4773
437.9445
451.1422
455.1401
460.7081
464.1921
469.5147
476.5470
482.4766
504.8214
507.3105
514.4515
517.0029
528.9100
529.3034
532.6202
537.0271
538.2202
540.3521
541.7174
560.8611
585.2298
591.1136
603.6017
623.9222
624.4837
627.1076
633.3380
643.5619
655.7115
670.7650
678.9768
708.8016
720.8191
732.5385
733.0835
755.4297
761.4289
768.9822
775.3254
789.4844
791.1121
796.6401
805.0710
807.8369
817.1827
823.3698
837.4084
838.3535
857.9170
863.6557
877.8843
884.5196
888.9758
894.0048
895.6876
902.1609
903.3781
915.4864
917.7024
925.5572
930.5736
940.6213
943.3205
943.8534
946.3293
946.5721
960.2576
961.3741
971.9020
974.0936
991.9483
999.0726
1009.8679
1022.3750
1026.0140
1027.3380
1031.6065
1032.0430
1037.8608
1041.8055
1047.1443
1047.9155
1053.0935
1055.2808
1056.6577
1059.5368
1061.5380
1062.0169
1063.6496
1064.0472
1067.3239
1071.1270
1071.3037
1075.2796
1080.5019
1082.9233
1083.1055
1095.8198
1108.8069
1133.8896
1134.0926
1149.0719
1174.5071
1175.5226
1186.0541
1186.7570
1190.9445
1199.6702
1201.3615
1202.7913
1228.9104
1232.2217
1235.3627
1237.1515
1239.0208
1240.8120
1243.4237
1248.7120
1248.7841
1251.6042
1271.0394
1275.9778
1287.3355
1289.1457
1290.3346
1292.5380
1298.3198
1301.7547
1311.0411
1321.3591
1321.4538
1337.3915
1341.1755
1356.4026
1368.2502
1373.0248
1376.0718
1393.7809
1411.5524
1416.8478
1418.9742
1419.7358
1421.3373
1421.8385
1423.1756
1435.8256
1438.2714
1441.5911
1441.7629
1445.2620
1446.6388
1446.9357
1447.4850
1452.5791
1454.2222
1469.3243
1471.6375
1489.4867
1491.1470
1501.2936
1502.1276
1503.8060
1505.1949
1505.6204
1506.8924
1507.1483
1508.3888
1512.3095
1513.1979
1514.7595
1515.2370
1516.3804
1517.4958
1518.8118
1519.5983
1519.8312
1520.8562
1522.5358
1522.7714
1523.4850
1523.9277
1524.5637
1524.8612
1525.9937
1526.5555
1533.8247
1534.1464
1536.2651
1547.0967
1547.3650
1603.4982
1606.0775
1629.2061
1635.9648
1638.5725
1641.5941
1648.3067
1662.6044
1685.5647
1691.2075
3040.2050
3040.6398
3043.4325
3044.5832
3044.9603
3045.5906
3046.7433
3046.8597
3047.2511
3047.6369
3050.2219
3051.8618
3053.9026
3054.7177
3055.1456
3058.3139
3065.0230
3080.1155
3087.8874
3088.1790
3092.3323
3094.9953
3098.6029
3102.1079
3105.7318
3105.7794
3106.7045
3107.2360
3110.3587
3110.7003
3115.5062
3115.7436
3116.8680
3118.5589
3119.2954
3123.6898
3128.0061
3128.8288
3129.0291
3136.9179
3148.6165
3150.9141
3157.4723
3163.3918
3164.4907
3183.9258
3186.8799
3191.0037
3192.1583
3196.3636
3198.6072
3201.1543
3212.7163
3214.8210
3223.0890
3228.3665
3232.5619
3239.5232
3457.0155
3590.6192
3597.1054
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.7276
-12.2459
-4.2828
15.1003
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-263.8240
-245.8759
-318.4724
30.3945
11.8362
22.9135
Report data
This HTML file