GENERAL INFO
Title:
C29
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200607
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
von Wolff, Niklas
Formula:
C37H47Cl2N3P2Ru
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:
-3298.98982989
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3298.98982989
Eh
Zero-point correction
0.767421
Eh
Thermal correction to Energy
0.813781
Eh
Thermal correction to Enthalpy
0.814725
Eh
Thermal correction to Gibbs Free Energy
0.688473
Eh
Sum of electronic and zero-point Energies
-3298.222409
Eh
Sum of electronic and thermal Energies
-3298.176049
Eh
Sum of electronic and thermal Enthalpies
-3298.175105
Eh
Sum of electronic and thermal Free Energies
-3298.301356
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.3617
27.9251
32.4162
39.5598
42.2230
45.5423
50.7580
51.7605
54.6141
59.5562
64.4566
69.8089
72.5739
78.3643
101.1930
104.5269
107.1587
119.9226
125.9003
131.1758
134.3182
136.8715
142.7417
147.5210
158.9055
164.4509
166.8045
174.3385
183.6141
185.3616
193.2868
196.1155
223.2650
225.4773
227.7460
231.6538
238.0669
239.4680
245.6564
249.8284
253.9735
256.6197
264.9213
272.7013
277.3381
283.9723
288.0052
292.5183
301.3492
311.9003
323.8041
338.4501
366.4122
380.7986
404.1427
404.8764
406.9899
407.3331
410.2749
415.8671
425.2903
444.6505
448.9897
454.3487
457.8034
465.0846
494.5366
502.8344
503.7199
511.7398
529.1083
540.5638
580.9097
619.3133
623.1303
624.8329
625.3912
625.8042
625.9483
646.3258
664.4838
673.6363
699.7396
702.4887
711.6143
712.6112
713.4858
715.2774
715.8997
718.7500
758.7786
760.0337
761.4317
761.9724
786.0091
793.6245
838.4838
856.0118
857.9356
859.5528
860.5145
897.5345
902.7220
912.1124
915.8176
924.7264
931.3370
931.9041
935.2553
944.7466
945.8281
952.0725
954.5852
956.1266
971.5828
976.6924
989.6196
990.7199
991.6926
994.0646
1005.3264
1010.3824
1011.1914
1012.4191
1013.0384
1013.5900
1014.1217
1015.1299
1016.8753
1036.4110
1039.8354
1040.4114
1052.9301
1053.2075
1053.4130
1053.8282
1076.5725
1091.8975
1099.9589
1100.7489
1100.8743
1101.6589
1106.1240
1112.9995
1113.6822
1126.8570
1129.3772
1129.4400
1153.8221
1154.1389
1154.2253
1155.3197
1155.5848
1156.5207
1157.7196
1169.1018
1179.8408
1185.3533
1187.0892
1187.7227
1190.1217
1190.2981
1205.4183
1225.9463
1239.7141
1240.1500
1262.2473
1268.7017
1291.1078
1292.3171
1312.7417
1317.0980
1317.3730
1319.2607
1319.8015
1321.3072
1325.1433
1331.0019
1344.0402
1363.2939
1367.7665
1371.8535
1372.8756
1380.9130
1384.2006
1387.7046
1392.5391
1394.6357
1395.1574
1396.5318
1404.0121
1408.9905
1421.3493
1423.9471
1430.0664
1432.2688
1434.3540
1437.8695
1438.8427
1441.3328
1442.4341
1450.9435
1456.1507
1460.2537
1461.0896
1461.3611
1463.3236
1463.7279
1471.1907
1476.2707
1507.2215
1507.9217
1508.5043
1511.3732
1511.5734
1634.3827
1635.4897
1639.5223
1640.8114
1652.8591
1653.4418
1655.9519
1656.7909
2987.4801
2990.7227
3007.1697
3011.1028
3026.4721
3027.2131
3030.1845
3030.7841
3052.6149
3054.9595
3086.5372
3107.1983
3110.0620
3110.2455
3131.3500
3132.1542
3135.2049
3135.3123
3138.3230
3140.1482
3147.3091
3148.5398
3150.1433
3156.5666
3157.0595
3161.1997
3162.2481
3165.1961
3167.5336
3167.6305
3170.8915
3171.2830
3172.8426
3173.4800
3176.7859
3178.5169
3179.2013
3179.6899
3184.9799
3185.3458
3185.8701
3186.7171
3194.8237
3194.8732
3195.8405
3196.0366
3439.1089
Report data
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