GENERAL INFO
Title:
C63
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200573
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
von Wolff, Niklas
Formula:
C30H50N4O2P2Ru2
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:
-2414.15080761
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2414.15080761
Eh
Zero-point correction
0.756324
Eh
Thermal correction to Energy
0.801861
Eh
Thermal correction to Enthalpy
0.802805
Eh
Thermal correction to Gibbs Free Energy
0.681511
Eh
Sum of electronic and zero-point Energies
-2413.394484
Eh
Sum of electronic and thermal Energies
-2413.348946
Eh
Sum of electronic and thermal Enthalpies
-2413.348002
Eh
Sum of electronic and thermal Free Energies
-2413.469297
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.8154
40.7472
48.0145
49.8229
55.2070
59.6622
62.7853
70.7369
75.1653
81.0455
83.1148
88.8622
94.2875
98.2835
100.2324
104.3934
113.8704
127.5760
130.9910
133.5585
136.2321
136.5700
152.5892
153.9856
172.2124
183.2385
190.4179
192.1847
198.4565
203.1337
206.6953
216.7724
220.1878
226.1354
232.6029
237.9782
239.0769
242.7107
246.2027
247.8901
252.3639
257.4097
262.1022
267.0088
275.1026
280.5217
293.7316
302.5569
326.3964
328.1189
333.5202
358.3343
365.3838
370.7399
374.4541
387.0795
391.8378
399.5606
403.5735
416.9241
432.2245
435.3009
444.4249
451.3155
454.5004
467.2785
475.4614
485.0455
507.3592
511.4798
548.2792
551.4858
563.2533
569.7798
578.1623
585.0876
599.6517
615.0263
623.9022
631.1133
636.6714
640.2819
650.1703
654.8607
655.4981
664.8140
701.3275
708.6569
740.9703
742.7914
753.2529
762.9470
767.7351
814.4218
819.0500
849.9508
851.3595
861.8887
866.8412
875.9145
889.7975
893.1998
908.6211
909.2851
912.2924
914.6895
918.2460
919.6402
922.9368
926.4947
943.2415
949.3583
959.0347
966.1454
967.2654
967.5431
967.7468
969.6941
970.4284
989.7655
990.8450
1004.1671
1009.3898
1011.1981
1019.2860
1027.4717
1028.5198
1041.0073
1041.4864
1045.2349
1050.3464
1073.7840
1075.9874
1085.2699
1118.1914
1118.4375
1126.5672
1129.6777
1136.7225
1138.8741
1143.2424
1147.5928
1149.1215
1149.1839
1168.4889
1177.2373
1177.9535
1181.0941
1189.8617
1195.5845
1214.8530
1223.3392
1228.5166
1240.5600
1247.0753
1256.5850
1256.9374
1258.3665
1258.9832
1263.4792
1291.1425
1292.7454
1297.4271
1299.0426
1312.5053
1321.8133
1324.7623
1326.3926
1341.6070
1355.4882
1361.2167
1367.9078
1371.2695
1372.7884
1374.1371
1376.3776
1380.2889
1382.2535
1386.1113
1386.3405
1387.6983
1390.2302
1397.6255
1402.2398
1409.9942
1418.4808
1426.0842
1428.5574
1431.3009
1432.1551
1433.8658
1435.2341
1437.6759
1439.6711
1440.5948
1442.7474
1446.5126
1446.9178
1448.2173
1449.8651
1451.2113
1453.2100
1455.2578
1465.5825
1465.8099
1467.1360
1509.9225
1511.6743
1629.4342
1629.8906
1664.7743
1665.7886
1847.0307
1947.0319
1960.2589
2101.3493
2904.2745
2918.2244
2928.5217
2934.9164
2947.0109
2965.2775
2980.5648
3020.1799
3020.9362
3021.2555
3022.4218
3025.0592
3025.8154
3030.1228
3031.7169
3035.3427
3039.5711
3039.8658
3047.3950
3048.0105
3065.6498
3115.3727
3119.5820
3124.3229
3125.4123
3125.5367
3127.7205
3128.1379
3133.6947
3135.2618
3136.1847
3136.2752
3136.9361
3141.9729
3146.1472
3151.9207
3156.3953
3161.4677
3165.6786
3180.3031
3180.3488
3180.6886
3190.5229
3190.9403
3194.7014
3194.8351
3209.0584
3211.8626
Report data
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