GENERAL INFO
Title:
/GeomOpt_wB97XD M57
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/197268
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
Frozen section
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3927.11825091
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3927.11825091
Eh
Zero-point correction
0.935862
Eh
Thermal correction to Energy
0.994812
Eh
Thermal correction to Enthalpy
0.995756
Eh
Thermal correction to Gibbs Free Energy
0.841606
Eh
Sum of electronic and zero-point Energies
-3926.182389
Eh
Sum of electronic and thermal Energies
-3926.123439
Eh
Sum of electronic and thermal Enthalpies
-3926.122495
Eh
Sum of electronic and thermal Free Energies
-3926.276645
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.5704
12.2370
19.0458
23.9033
26.5028
35.6905
36.6411
42.8123
45.2050
45.6886
49.9668
58.1293
59.3649
60.7342
67.0464
68.1987
79.1917
88.1046
99.8468
102.9988
119.0662
125.1729
135.5498
139.3241
143.9413
149.9143
151.4149
154.9226
159.8926
166.9465
170.6520
173.9218
179.0324
182.4578
191.4662
197.9511
202.2841
207.8137
208.5564
216.2358
217.9843
223.3972
226.9675
230.5467
237.9140
241.8801
246.2139
249.4786
253.5013
259.2763
261.8441
262.6812
267.4341
269.8683
271.7104
275.5798
280.9105
283.9459
289.4519
290.4612
296.7520
297.9879
301.8974
304.1593
305.8547
309.6090
313.5146
321.1361
328.9294
329.7257
334.6160
339.7603
340.8335
349.3617
374.0128
387.3373
387.9519
392.0781
392.3778
395.9932
420.5460
422.6536
425.5713
434.5721
471.0488
475.7673
489.7508
496.2265
497.5745
501.4030
518.7919
522.8846
530.9874
532.5152
541.9976
547.1406
550.4906
551.8992
581.6694
587.5732
604.3168
605.8586
606.6149
608.8664
618.7008
622.1376
633.4264
633.6114
635.4772
637.1655
705.4101
708.6699
725.1012
727.2112
731.5468
732.4930
774.4389
780.2918
788.8917
790.3026
806.6634
807.7383
817.7006
828.8267
839.0427
839.9152
875.1248
881.1064
882.5480
883.9687
884.7034
886.9534
911.5557
914.8461
923.4510
927.0003
939.5995
940.3774
944.7356
947.8627
952.1173
957.6191
962.5278
964.4524
965.3283
965.4579
977.4494
977.7925
992.1580
998.2488
1004.1017
1005.7377
1008.5668
1013.6520
1018.2278
1019.5358
1019.6859
1021.6604
1029.8931
1030.2425
1037.8626
1038.2634
1040.8275
1041.8874
1042.4959
1046.6465
1049.7859
1053.4606
1054.4250
1055.5146
1057.7993
1058.6919
1060.4103
1064.3715
1065.5721
1065.6815
1090.4386
1092.1514
1117.7353
1121.0473
1136.4802
1147.1738
1156.2136
1157.4807
1180.5383
1181.0581
1182.8867
1183.1644
1207.8783
1208.4407
1218.4248
1219.8443
1225.7715
1232.7559
1253.5555
1257.0318
1267.6366
1272.2924
1276.0934
1277.0927
1279.2471
1290.9254
1309.6309
1314.3269
1331.8906
1342.9555
1343.5040
1343.7753
1351.4318
1358.5157
1359.3495
1361.4092
1368.2317
1368.5274
1390.9853
1391.7821
1398.0357
1398.7344
1400.0733
1401.4558
1402.8746
1404.1618
1404.2752
1408.6091
1412.5288
1415.6587
1415.8447
1421.1251
1442.1199
1448.4842
1449.5883
1456.5998
1457.8318
1458.0259
1458.8152
1463.0837
1464.4765
1466.1036
1467.0347
1467.6425
1468.5455
1469.0222
1469.5618
1471.8224
1475.2880
1476.1843
1476.8949
1478.3525
1481.0563
1483.7456
1489.1665
1490.0085
1492.0709
1492.2824
1499.9087
1500.4184
1502.7098
1503.2390
1508.7374
1512.4198
1538.4197
1540.0844
1543.1856
1543.5387
1665.3372
1666.5672
1667.4600
1667.9023
1690.0623
1691.3228
1694.8699
1696.0956
3033.0759
3036.1177
3042.1318
3048.6299
3053.5572
3056.5608
3060.5393
3062.3357
3063.3580
3064.0829
3064.5580
3066.2658
3068.0969
3068.3942
3071.4512
3071.6705
3119.6034
3127.2141
3130.8927
3134.5953
3142.5919
3143.0330
3146.8344
3147.7694
3148.7809
3150.1945
3150.9275
3151.6476
3152.6720
3153.9860
3155.0389
3155.4991
3157.3770
3158.9287
3169.3436
3176.8913
3180.2078
3183.0889
3187.4388
3188.7175
3189.9463
3191.0678
3191.2775
3191.9793
3193.2051
3194.2940
3195.8861
3201.7731
3201.9173
3204.2474
3205.4775
3208.4285
3215.1844
3216.3000
3216.7014
3227.0802
3228.7151
3253.3512
Report data
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