GENERAL INFO
Title:
/GeomOpt_wB97XD M52
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/197273
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Foscato, Marco
Formula:
C46H58Cl4N2Ru2
Calculation type:
Geometry optimization Minimum
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3927.11406674
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3927.11406674
Eh
Zero-point correction
0.935901
Eh
Thermal correction to Energy
0.994861
Eh
Thermal correction to Enthalpy
0.995806
Eh
Thermal correction to Gibbs Free Energy
0.841965
Eh
Sum of electronic and zero-point Energies
-3926.178166
Eh
Sum of electronic and thermal Energies
-3926.119205
Eh
Sum of electronic and thermal Enthalpies
-3926.118261
Eh
Sum of electronic and thermal Free Energies
-3926.272102
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.8381
15.0501
19.8947
25.6061
27.6836
34.2271
38.1895
40.1617
44.0643
47.7622
53.8522
57.4585
62.9690
66.5028
69.0132
75.7299
83.5886
91.6077
96.2760
99.8269
105.0793
125.0906
126.9411
131.7809
145.4982
149.7017
156.2989
159.7398
162.1181
171.3196
171.8316
176.1146
183.4434
184.9888
192.8202
196.0825
201.2273
205.2709
205.9800
206.7397
216.0760
217.6363
224.4488
228.5295
231.6774
237.0734
239.5113
242.9176
251.7980
253.9552
257.7688
259.1500
261.1383
266.2195
267.7798
276.2987
277.8288
282.0681
286.5306
292.6206
296.1361
299.4361
303.5474
306.5492
308.7150
313.1714
313.8720
316.0841
324.2363
329.4727
331.5510
335.4684
338.1493
343.3598
385.9132
389.5412
391.8358
392.4264
395.5359
397.1567
424.8873
425.6275
457.9619
459.4037
475.6870
476.5527
493.3781
495.4670
500.1208
500.9539
522.5233
522.9496
531.2352
531.8691
547.5048
547.5491
550.1564
550.5888
587.5712
587.6885
603.5080
604.1569
605.5276
607.2369
617.8279
618.2440
633.2428
633.6639
635.8271
636.0427
703.4311
704.2081
728.9466
729.4675
732.4029
732.9468
773.7026
774.3345
790.3462
790.4782
808.3901
808.7346
820.4473
821.1945
839.3751
840.0356
877.1524
877.2793
880.3009
880.9340
884.0220
884.4465
910.1071
910.5218
914.0039
914.6123
942.0692
943.6514
944.5299
946.3339
954.1486
954.3939
961.2934
962.4981
963.1970
964.7433
975.6281
976.9668
1001.1734
1001.6654
1003.3812
1004.6595
1009.1857
1010.1552
1019.2894
1019.6168
1020.8095
1022.2594
1027.9657
1029.5736
1030.3293
1031.2211
1034.2718
1037.0872
1040.7911
1041.9467
1054.1414
1054.4483
1056.3717
1056.5902
1057.7384
1057.9904
1063.6359
1064.1769
1066.2130
1066.7847
1091.4284
1094.7009
1117.5094
1118.9655
1136.1715
1137.6982
1156.6968
1157.0132
1181.0604
1181.1102
1182.9298
1183.7973
1207.9931
1208.7203
1219.7105
1220.4090
1225.0133
1225.8520
1253.9775
1254.3053
1267.5761
1268.3316
1275.2918
1275.7372
1278.8779
1279.8136
1309.5720
1310.3713
1331.4851
1331.8422
1343.7825
1344.3075
1357.8505
1358.4053
1360.9779
1361.4527
1369.0531
1370.2648
1391.6148
1391.7598
1398.5423
1399.1128
1400.5249
1402.7524
1403.5727
1407.0951
1408.2332
1411.6479
1413.8136
1415.3971
1419.5567
1421.0210
1447.8479
1448.4058
1455.1975
1455.8114
1457.4579
1457.8944
1464.2767
1464.9475
1465.9648
1466.8819
1467.5984
1468.2088
1468.4172
1468.9176
1473.5553
1474.2382
1475.3458
1476.9776
1477.2332
1480.5660
1482.1718
1482.5510
1489.0981
1489.5653
1490.6775
1492.4621
1498.1474
1502.8468
1503.2859
1504.1712
1512.8359
1514.4935
1540.2621
1541.0284
1543.7746
1544.5511
1667.3279
1667.3964
1667.8452
1668.1086
1691.7075
1691.7805
1694.7000
1694.8116
3042.4518
3044.6006
3044.8971
3045.4455
3052.6983
3054.1321
3056.3475
3057.7830
3062.9790
3063.0180
3065.2794
3065.6142
3069.5330
3069.9805
3072.2283
3072.6952
3128.9834
3129.8525
3130.1706
3131.9629
3135.3126
3136.9356
3141.1861
3141.5557
3142.5031
3143.2752
3150.3485
3150.8126
3152.0875
3154.0544
3154.4594
3155.0117
3161.4431
3161.6877
3169.0275
3169.5255
3184.3109
3188.2849
3188.7742
3189.0737
3189.1733
3189.9991
3190.7355
3191.9646
3192.4869
3193.0625
3200.8567
3201.2450
3202.2910
3203.9102
3204.2252
3205.3173
3214.1160
3215.7761
3227.4866
3228.3635
3257.4030
3258.0499
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