GENERAL INFO
Title:
C26
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200610
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
von Wolff, Niklas
Formula:
C43H53Cl2N3P2Ru
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:
-3531.07124692
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3531.07124692
Eh
Zero-point correction
0.878032
Eh
Thermal correction to Energy
0.926887
Eh
Thermal correction to Enthalpy
0.927831
Eh
Thermal correction to Gibbs Free Energy
0.796529
Eh
Sum of electronic and zero-point Energies
-3530.193215
Eh
Sum of electronic and thermal Energies
-3530.144360
Eh
Sum of electronic and thermal Enthalpies
-3530.143415
Eh
Sum of electronic and thermal Free Energies
-3530.274718
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.2999
27.8375
30.1531
35.6493
37.0694
41.6627
49.7303
54.0273
56.6191
62.5642
64.6255
66.7502
72.5129
75.0032
81.8209
90.4462
94.9972
98.0605
102.3312
119.8408
120.7999
124.6352
131.5653
135.8296
141.7406
149.8809
160.3099
164.6017
166.0758
174.7027
186.6255
188.7794
203.8421
224.4645
224.8402
228.1963
231.6581
237.2553
240.2269
251.0800
255.8229
258.5649
261.8543
269.4686
275.9667
281.5813
287.3622
292.2928
293.2968
313.5816
335.7189
362.2364
366.0557
374.1409
395.2105
403.9306
406.5243
407.1222
409.9144
414.7258
420.1032
421.0685
425.6507
435.5749
449.3635
452.8875
469.1556
483.8305
492.7395
496.9837
499.9470
501.1096
503.1182
513.7663
529.9606
540.3217
545.7324
625.0155
625.8379
626.2987
626.4624
642.4215
660.7978
665.4787
674.0965
685.1746
700.2577
703.5545
711.3940
712.4232
714.0011
714.1761
715.1800
718.5144
724.6880
731.9099
751.1856
757.5227
759.7037
761.9997
762.0168
774.6329
779.0813
783.6272
815.5546
836.4794
837.9273
842.2662
855.1623
858.1193
860.8312
861.3385
868.0939
869.5064
896.1859
899.2103
901.8300
902.7955
923.7673
926.4046
927.0607
929.0670
933.6868
934.9257
948.6514
951.7359
977.5020
987.8098
990.2332
993.4699
994.5064
995.2280
1004.0630
1010.7842
1010.9245
1012.7331
1013.2332
1013.8033
1013.9931
1014.7167
1015.8971
1024.1284
1034.1679
1036.7444
1037.7360
1051.1700
1052.5357
1053.8266
1054.2128
1054.7945
1056.6405
1057.1820
1058.1967
1090.4528
1095.6072
1098.5141
1099.7092
1102.7973
1103.9480
1106.1874
1109.6203
1110.2012
1114.5245
1114.8516
1124.4707
1126.2751
1127.4914
1129.6038
1131.7994
1134.3450
1153.7578
1154.7499
1154.8119
1155.6633
1157.4346
1173.3730
1175.4520
1178.4889
1181.6298
1191.7970
1194.1930
1204.8303
1206.3105
1238.6248
1239.9356
1248.0561
1261.7246
1273.8523
1278.1522
1286.1985
1287.6184
1291.8743
1294.3184
1307.0512
1308.4253
1310.4557
1315.5433
1319.8083
1320.4955
1321.0558
1321.2142
1342.3389
1344.8122
1346.5264
1351.0245
1367.4501
1376.0790
1377.0463
1378.5834
1382.0046
1383.6388
1384.8738
1387.2038
1388.0579
1393.2475
1394.7132
1395.3219
1396.2986
1401.8443
1404.8325
1407.2092
1412.3777
1413.8693
1415.0633
1418.5758
1439.0353
1439.2876
1440.1895
1448.4166
1449.6408
1452.9750
1456.0631
1458.1688
1462.0633
1462.1984
1462.9358
1463.4368
1464.4195
1468.3553
1497.7628
1508.6944
1509.9817
1510.3061
1510.3454
1634.5082
1634.9919
1639.1868
1640.7019
1641.0441
1653.4114
1654.2398
1656.5391
1657.0465
3009.5018
3012.6966
3015.2583
3016.4335
3027.7778
3030.2282
3031.8976
3033.0628
3036.6565
3036.8333
3041.9041
3042.0236
3054.9463
3055.3366
3089.1151
3090.5879
3091.3420
3091.7219
3093.5400
3094.7908
3095.6727
3101.6241
3102.8642
3112.3473
3114.5211
3116.4264
3137.7531
3141.2305
3153.7000
3155.9316
3159.6511
3164.3918
3167.8988
3168.8035
3171.4850
3171.6876
3172.5486
3175.1440
3178.0026
3179.2869
3180.7791
3180.9673
3185.6538
3186.5836
3187.0841
3188.5132
3195.0523
3195.5092
3195.7833
3196.2679
3295.7910
3317.2896
3434.2108
Report data
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