GENERAL INFO
Title:
C71
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200565
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
von Wolff, Niklas
Formula:
C43H67Cl2N2OPRuS
Calculation type:
Geometry optimization Minimum
Method(s):
RM06L - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3616.77060207
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3616.77060207
Eh
Zero-point correction
1.024153
Eh
Thermal correction to Energy
1.081709
Eh
Thermal correction to Enthalpy
1.082653
Eh
Thermal correction to Gibbs Free Energy
0.935358
Eh
Sum of electronic and zero-point Energies
-3615.746449
Eh
Sum of electronic and thermal Energies
-3615.688893
Eh
Sum of electronic and thermal Enthalpies
-3615.687949
Eh
Sum of electronic and thermal Free Energies
-3615.835244
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.7529
23.9295
26.5968
31.4366
33.7572
37.1732
43.3377
49.3352
54.5756
56.4064
60.3783
64.2627
74.2142
78.6955
86.4742
93.3685
94.7114
96.4952
102.1610
104.8765
108.5366
112.9171
122.9379
127.0798
135.2958
143.8279
151.3395
153.5858
156.5099
164.4318
167.9347
187.0016
193.3081
206.9260
216.1825
223.2056
225.8654
232.0192
234.0012
242.6146
244.8199
246.7663
250.6936
254.6207
257.1469
260.7208
262.3729
267.3736
268.3998
275.6549
279.8273
281.5267
281.9144
291.1789
294.0544
297.8229
301.6220
304.3112
311.1788
318.0623
321.0687
329.0242
333.1514
334.7984
337.0979
341.2512
344.0839
347.8615
355.7237
360.2647
362.0588
368.2945
371.1531
373.4823
376.0408
385.0144
387.8894
389.2801
391.9971
404.4258
408.4164
412.6840
421.6823
432.2442
433.4279
443.1177
451.1498
459.4308
468.9746
480.9687
495.4462
504.1777
521.2702
533.8614
538.1658
543.4626
544.4971
546.2086
554.0885
555.8540
561.9219
573.4364
594.1560
616.8958
631.7019
654.8165
656.2039
659.3957
674.8979
697.0354
703.5276
738.4794
745.1896
761.8378
769.4771
786.5821
789.3788
795.5211
797.1845
803.0772
846.8120
863.2350
866.4100
876.7323
878.6128
890.9286
894.1261
894.4747
896.6183
913.4189
914.0482
916.1281
919.9482
920.7146
924.1929
931.1406
933.5432
939.5531
939.9596
941.1602
941.5023
944.2695
944.8998
945.3914
946.0494
946.0999
948.8054
950.3892
950.4450
950.8070
958.3197
965.7220
975.3916
982.0789
1000.4433
1011.0571
1015.8936
1016.5306
1021.0097
1031.3259
1033.2015
1033.3920
1034.3341
1037.2083
1037.6912
1038.1261
1040.2406
1055.2193
1062.8986
1064.4853
1069.0695
1071.4429
1086.2933
1099.6310
1108.9315
1118.1104
1140.3693
1146.3453
1148.3147
1151.2004
1156.4657
1160.6318
1160.8790
1164.1682
1166.1271
1174.4443
1181.1325
1200.8440
1219.7034
1231.9369
1232.6574
1233.8538
1234.4495
1234.8366
1235.9228
1237.6186
1239.3454
1242.3430
1251.8445
1265.6746
1268.4608
1273.4579
1274.0966
1282.7867
1289.2135
1295.5383
1297.5877
1304.7511
1308.2984
1318.3135
1322.3018
1323.7492
1352.5086
1359.8415
1367.0136
1367.9054
1368.6378
1369.8950
1371.2812
1373.8312
1375.0109
1375.4520
1376.2397
1377.2579
1378.4593
1387.4995
1389.4204
1392.0195
1392.9067
1393.1387
1394.1870
1395.1843
1396.2685
1396.8927
1399.5286
1400.7183
1411.8393
1420.4693
1426.0709
1429.2190
1430.2654
1431.0869
1431.3471
1431.9175
1432.2905
1432.5892
1434.9003
1435.8203
1435.9605
1437.5018
1438.1241
1440.9563
1443.6839
1445.7056
1446.5461
1449.5799
1451.8120
1452.5925
1454.2026
1454.9708
1455.0337
1455.5127
1458.8401
1460.0399
1460.2780
1463.7912
1467.7921
1469.9814
1472.5529
1473.4759
1476.6270
1477.7765
1494.1366
1506.6873
1596.7883
1633.2933
1639.7455
1641.9823
1649.0069
1653.7000
1660.1010
3015.2358
3015.9475
3018.7495
3021.3380
3023.1582
3024.2007
3024.8089
3025.3430
3025.6335
3025.9431
3027.3947
3029.7471
3030.9287
3031.2689
3031.5513
3032.0265
3033.0677
3036.3238
3044.9362
3047.5465
3050.8851
3096.9732
3102.6140
3104.8551
3107.8366
3115.2635
3130.1850
3132.7621
3133.6745
3133.9509
3134.1847
3135.4520
3135.4645
3136.5692
3136.9595
3137.8458
3139.3700
3139.6503
3139.8378
3140.2008
3140.3447
3141.2845
3141.6433
3142.5285
3142.9804
3143.4390
3144.2110
3144.4111
3150.0760
3154.1568
3159.3162
3167.2952
3177.3615
3184.2083
3186.8289
3195.5373
3195.8265
3197.1684
3198.3761
3200.5146
3210.0609
3212.3290
3215.9060
3217.6188
3428.9391
3460.6098
3564.3799
Report data
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