GENERAL INFO
Title:
/OPTFREQ TS_A3A4
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/683
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Artigas, Albert
Formula:
C 59 H 49 N 1 O 2 P 2 Rh 1 S 1
Calculation type:
Geometry optimization TS
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3674.25400838
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5962
1.6327
2.6718
3.5146
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-300.1047
-347.1549
-365.2155
-18.8563
-5.7764
-1.9652
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3674.25400838
Eh
Zero-point correction
0.911353
Eh
Thermal correction to Energy
0.968819
Eh
Thermal correction to Enthalpy
0.969763
Eh
Thermal correction to Gibbs Free Energy
0.817375
Eh
Sum of electronic and zero-point Energies
-3673.342656
Eh
Sum of electronic and thermal Energies
-3673.285189
Eh
Sum of electronic and thermal Enthalpies
-3673.284245
Eh
Sum of electronic and thermal Free Energies
-3673.436633
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-792.5538
11.2101
12.8702
28.3848
29.5808
35.0300
37.4973
38.3381
40.1133
42.7892
43.5393
46.8320
50.2932
53.2217
55.7585
60.9658
63.0805
68.3410
71.6748
76.6630
79.6079
88.2336
90.4815
97.6522
101.6692
103.9437
110.1916
119.5184
122.3002
134.8167
141.2672
151.7861
160.1766
166.7308
176.9383
181.8909
185.3129
199.0001
206.1078
213.5644
218.8346
226.0141
229.2831
232.1970
238.5414
240.4600
245.9062
250.9656
260.9422
263.6805
267.0909
277.0886
302.0269
306.7040
316.7338
324.7579
329.9053
336.6416
343.0953
351.1746
362.2919
377.7793
405.5206
408.6523
409.4792
411.0390
412.9135
413.9854
416.3376
417.1292
422.5094
423.5185
446.4127
449.6604
451.0040
455.0256
463.1963
475.2713
481.0787
485.0258
491.5342
505.0744
507.7436
516.9507
517.8166
523.1906
527.0336
529.4455
535.5722
537.1654
543.0913
546.5213
564.2233
591.2813
596.3791
613.5978
626.9562
627.5916
627.9835
629.0613
631.1339
640.9425
647.4596
651.0937
657.6708
686.7348
688.9153
694.7662
700.4336
702.8393
707.7729
709.5347
712.1149
714.4364
715.1228
716.3762
717.3027
720.7721
722.8089
727.4466
762.0714
763.0391
765.1139
766.0371
766.4273
768.1891
769.1415
776.6637
798.7676
815.7150
818.1263
820.5721
830.0066
836.7651
839.0576
842.0124
847.3105
854.8460
856.5073
861.2657
862.1932
868.6266
870.4467
875.0102
875.2207
886.4090
899.8179
903.7511
918.3090
925.2507
931.2844
942.8974
946.9970
954.2083
955.6196
962.4185
967.0657
977.9953
978.3043
980.9333
981.0862
991.5127
992.2423
994.0779
994.6045
1000.1466
1003.3372
1004.2898
1007.4106
1012.1193
1012.2742
1012.7283
1013.4981
1014.0494
1014.9700
1017.0322
1019.1496
1022.0110
1023.2189
1026.5508
1040.7179
1043.4277
1046.4804
1048.1883
1048.6994
1048.9246
1051.4408
1054.3549
1055.0284
1058.6662
1070.6007
1103.5437
1105.4843
1106.7251
1109.1401
1109.3864
1110.8489
1112.4291
1114.7120
1116.3074
1118.8865
1143.0545
1143.7101
1156.1322
1156.5757
1164.5359
1175.7705
1183.9766
1185.1699
1185.4955
1185.6580
1186.8956
1190.6312
1198.9753
1206.2447
1207.0875
1208.7297
1214.8352
1221.1362
1229.1861
1235.3812
1235.6004
1247.3150
1248.7089
1255.6145
1274.2796
1281.3145
1287.7291
1287.9165
1310.8929
1319.9002
1320.7495
1321.2782
1327.8854
1329.6135
1340.6360
1340.9570
1342.1624
1356.5177
1356.5638
1358.0327
1358.2944
1361.1247
1365.4586
1384.7134
1397.4180
1409.8260
1410.4305
1411.4091
1426.6833
1428.4363
1446.3772
1451.5466
1451.8577
1454.1821
1460.4271
1461.4096
1461.9172
1465.5523
1466.1131
1469.5071
1480.7216
1486.8445
1487.1904
1507.9576
1509.3290
1510.5947
1512.8106
1519.5003
1541.7402
1542.9403
1583.1316
1598.8198
1601.3153
1619.9565
1620.6171
1622.6466
1623.8205
1625.2074
1631.0399
1632.1304
1636.8720
1637.3202
1638.5012
1639.1727
1643.8679
1668.4900
1668.9516
1671.0436
1698.2956
2249.8588
3035.1561
3044.3918
3098.4755
3100.9372
3130.2082
3147.5905
3155.6800
3156.3021
3165.2625
3174.6876
3174.8528
3174.9992
3176.9234
3177.8640
3179.1910
3180.7525
3181.0170
3181.4242
3182.1557
3184.1147
3184.3221
3185.7674
3185.8387
3186.3712
3191.5175
3192.5853
3192.6774
3193.9333
3196.4576
3200.2268
3200.7668
3201.5906
3203.7429
3204.9529
3205.3342
3209.7375
3212.5312
3213.5795
3213.6799
3213.8818
3213.9130
3217.4188
3218.4832
3218.8050
3226.4493
3240.1037
3240.8390
3252.0832
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5962
1.6327
2.6718
3.5146
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-300.1044
-347.1546
-365.2152
-18.8564
-5.7763
-1.9654
Report data
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