GENERAL INFO
Title:
/B97D3_BS1_optimized_structures ga_b97d3_proddmad
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194253
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
G. Algarra, Andrés
Formula:
C18H42Cl3Mo3N6O4S4
Calculation type:
Geometry optimization Minimum
Method(s):
RB97D3 - Grimme-D3(BJ)
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2967.00183373
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2967.00183373
Eh
Zero-point correction
0.642644
Eh
Thermal correction to Energy
0.692058
Eh
Thermal correction to Enthalpy
0.693002
Eh
Thermal correction to Gibbs Free Energy
0.563324
Eh
Sum of electronic and zero-point Energies
-2966.359190
Eh
Sum of electronic and thermal Energies
-2966.309776
Eh
Sum of electronic and thermal Enthalpies
-2966.308831
Eh
Sum of electronic and thermal Free Energies
-2966.438510
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.9569
30.1383
41.5096
51.6685
62.2184
68.5619
69.0561
75.5648
81.4279
83.5918
92.2267
100.7164
102.6740
110.6262
114.1141
118.0846
120.9667
122.3145
128.0670
131.5846
136.9977
140.0355
147.7623
152.7425
154.3901
157.3809
163.4748
166.4151
175.8671
178.2945
180.0291
185.7155
193.4856
201.8412
209.3713
218.6157
222.3477
226.8623
228.8382
234.8189
238.6507
240.1047
246.6222
249.0504
250.5213
254.0008
262.1586
263.1129
266.1855
269.1786
271.5779
277.3309
279.6178
290.1121
292.2375
293.7856
298.0616
301.8619
308.2340
317.6474
321.7346
330.3292
359.0400
364.7610
366.9457
374.0058
378.7445
386.6533
387.6778
390.4400
392.0383
393.9767
397.4339
400.0469
402.7625
408.4188
413.4998
414.4857
417.7189
424.4719
428.7628
443.5348
474.8154
570.1322
572.7438
573.5519
585.9159
607.1668
697.2593
722.8643
740.5300
813.0721
831.2159
833.6797
834.9389
853.2886
856.8064
857.8143
868.6935
948.0066
977.1208
989.8159
991.9972
994.2908
996.9936
999.0337
1000.4296
1016.1256
1017.3817
1019.0816
1034.1829
1035.3982
1037.1438
1039.8131
1046.0693
1048.4698
1049.7319
1060.6542
1064.3528
1065.4493
1081.1650
1081.4453
1084.0203
1108.6694
1110.5057
1111.4711
1146.1633
1148.1450
1155.8170
1156.0751
1156.8221
1180.4004
1181.3312
1181.7153
1182.1586
1184.9785
1209.6867
1223.3930
1237.2018
1238.4196
1240.3063
1283.4446
1284.3300
1285.1781
1303.7963
1307.2476
1307.6901
1355.1745
1355.3154
1356.5051
1386.8482
1388.1448
1392.6522
1415.4090
1417.5409
1427.7171
1431.4115
1432.8852
1433.5012
1437.0590
1437.7442
1438.2943
1443.6682
1445.4235
1451.6420
1456.2453
1456.7895
1462.1826
1464.3378
1473.4930
1473.8213
1473.9280
1474.4835
1475.5959
1477.1368
1478.8334
1481.3936
1481.5567
1483.4167
1483.9413
1485.9094
1486.4637
1486.7494
1488.3362
1488.7805
1491.8119
1493.3740
1494.8582
1497.4519
1595.4248
1732.7461
1749.9624
2993.0460
2993.6154
2996.5197
2996.8564
3000.4869
3000.6824
3001.0370
3001.1937
3005.1692
3007.2634
3007.5345
3012.1733
3024.9743
3026.9319
3053.7024
3058.4666
3060.6958
3072.5917
3076.4802
3078.2934
3097.3835
3100.8056
3102.9414
3103.1020
3107.2626
3107.5797
3114.1730
3118.3163
3141.9799
3144.9858
3149.6833
3150.4020
3153.2163
3153.8317
3154.2170
3156.9234
3342.0793
3345.2679
3354.0659
3367.2595
3374.1955
3382.2342
Report data
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