GENERAL INFO
Title:
/PBE1PBE-D3(0)_BS1_optimized_structures d3b0_dmadprod
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194211
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
G. Algarra, Andrés
Formula:
C18H42Cl3Mo3N6O4S4
Calculation type:
Geometry optimization Minimum
Method(s):
RPBE1PBE - Grimme-D3
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:
-2965.10012834
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2965.10012834
Eh
Zero-point correction
0.661032
Eh
Thermal correction to Energy
0.708700
Eh
Thermal correction to Enthalpy
0.709644
Eh
Thermal correction to Gibbs Free Energy
0.584154
Eh
Sum of electronic and zero-point Energies
-2964.439096
Eh
Sum of electronic and thermal Energies
-2964.391428
Eh
Sum of electronic and thermal Enthalpies
-2964.390484
Eh
Sum of electronic and thermal Free Energies
-2964.515975
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.8532
33.3427
43.8971
54.2488
70.3912
72.0960
74.1477
79.4375
85.1394
87.2886
98.0440
104.9377
108.5096
115.9522
120.6037
122.9619
128.4174
130.8334
135.7393
138.1676
143.5545
146.2959
153.7362
162.8281
163.9129
167.5192
174.0192
177.0290
184.8107
190.0794
191.7004
195.2360
203.9113
214.0278
221.5587
231.1700
238.9646
242.3643
244.2638
249.5543
252.7707
254.0191
257.9454
261.1863
267.8682
269.0062
275.5318
278.1028
278.7928
281.6471
282.8205
292.3152
295.6124
302.2973
305.3267
306.4243
311.4823
315.6619
319.4833
330.7692
339.4120
343.7029
378.2425
385.1762
388.0840
393.4948
399.5992
403.3692
404.8804
410.2811
411.1212
414.4860
414.7982
417.4410
425.7929
428.7011
434.9236
437.1818
438.0274
441.2364
447.3824
470.9209
504.8005
591.5974
591.9158
592.5294
629.1874
649.7052
739.6673
757.9852
784.2687
862.8176
866.8830
867.9765
869.6581
897.2077
899.4905
900.5552
926.3165
1013.3700
1021.6076
1023.1049
1026.0354
1034.1756
1034.6980
1035.8153
1056.2981
1061.2161
1062.7133
1063.0245
1071.9202
1072.5134
1073.0711
1082.9834
1083.6448
1086.1788
1109.3150
1111.7633
1112.2008
1115.3770
1130.9464
1131.0888
1132.8934
1136.6468
1137.9915
1139.5561
1179.0757
1181.0584
1195.1596
1196.1977
1197.0439
1214.4671
1218.0043
1218.6565
1218.9181
1220.0824
1266.4556
1267.4249
1270.3631
1309.8287
1314.0886
1316.1751
1317.2072
1320.8572
1335.0394
1337.9939
1339.0107
1383.8044
1384.3633
1385.1179
1415.9656
1416.4180
1421.6663
1447.6786
1451.3293
1457.3689
1459.4721
1461.0443
1461.6418
1463.2617
1465.4646
1466.4977
1478.5331
1479.9376
1481.8763
1485.3027
1485.8110
1490.1547
1491.8094
1496.8302
1500.2338
1500.5086
1501.3225
1501.6053
1502.2115
1504.7150
1506.6524
1506.8256
1507.3111
1508.2256
1510.3374
1511.8038
1512.0013
1513.2893
1516.2735
1516.5173
1520.3832
1521.2612
1524.2853
1676.6941
1833.6138
1856.1537
3062.6178
3063.5075
3066.6458
3066.9154
3067.1600
3067.6223
3069.3829
3071.2177
3071.7392
3074.6805
3076.0669
3079.0151
3091.3717
3092.9651
3118.0966
3121.2255
3124.9731
3136.5866
3138.4048
3141.1492
3159.1461
3163.7788
3166.5615
3168.0724
3172.4140
3181.8088
3183.7542
3188.2356
3200.0604
3209.5149
3214.2763
3216.6908
3217.7650
3218.9324
3220.8550
3225.6820
3438.7978
3443.5930
3453.3949
3462.8752
3476.7345
3481.0737
Report data
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