GENERAL INFO
Title:
/PBE1PBE-D3(0)_BS1_optimized_structures d3b0_adctsr
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194209
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
G. Algarra, Andrés
Formula:
C16H38Cl3Mo3N6O4S4
Calculation type:
Geometry optimization TS
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:
-2886.55013577
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2886.55013577
Eh
Zero-point correction
0.602543
Eh
Thermal correction to Energy
0.647409
Eh
Thermal correction to Enthalpy
0.648353
Eh
Thermal correction to Gibbs Free Energy
0.528727
Eh
Sum of electronic and zero-point Energies
-2885.947592
Eh
Sum of electronic and thermal Energies
-2885.902727
Eh
Sum of electronic and thermal Enthalpies
-2885.901783
Eh
Sum of electronic and thermal Free Energies
-2886.021409
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-145.9671
23.7581
34.3015
47.2005
60.0015
69.6564
71.3740
77.1033
81.1097
82.5226
85.3937
94.3358
108.5719
109.1985
121.8963
123.8572
125.7148
132.1101
141.2553
142.9191
145.0439
157.0045
160.1087
163.9948
171.4589
180.8979
182.5079
184.1223
188.1009
191.7023
204.6459
209.7230
223.7583
229.1179
239.1019
242.4855
245.5163
246.4904
251.4526
252.4346
253.6566
261.4717
262.6485
264.4970
267.3617
269.9489
274.0331
278.7821
287.7249
290.3976
293.7319
300.2924
303.4073
307.5805
312.1911
328.6809
334.3667
349.5456
353.0746
387.4829
390.3186
403.9282
405.0776
409.5867
412.0211
413.0682
413.7402
416.4124
419.0765
420.2650
429.8926
439.6634
442.5562
449.0802
458.8664
468.1069
480.9405
511.8167
551.0255
581.2802
583.7148
588.7609
589.9986
593.2267
618.8614
629.8116
752.4793
774.0096
781.3138
864.4050
865.9562
867.1752
895.6508
897.6757
898.9106
1005.3447
1024.1488
1025.0705
1027.3869
1033.8096
1034.4747
1035.0293
1063.0040
1065.1081
1066.8050
1072.0901
1073.0655
1074.1632
1079.1749
1080.3175
1081.6186
1109.1629
1112.1213
1113.0129
1129.4867
1130.9222
1131.2537
1138.5486
1140.1604
1141.3545
1191.6189
1194.4261
1194.9053
1198.3290
1207.9042
1218.0279
1218.6564
1220.1659
1266.2063
1269.2578
1269.9566
1318.6065
1319.6606
1321.1028
1335.1676
1335.6286
1336.6540
1383.9615
1384.3360
1384.6583
1385.8844
1407.1488
1417.2626
1417.6090
1420.0174
1454.3040
1454.9131
1456.8047
1460.8052
1461.1464
1462.4763
1464.1058
1468.0895
1471.4863
1481.8462
1482.6707
1484.8552
1497.7881
1500.4693
1501.4203
1501.9514
1504.6530
1507.0855
1507.9460
1509.1032
1509.3566
1511.1852
1511.3118
1511.5914
1512.5222
1515.9720
1518.5169
1519.3592
1520.7928
1521.0665
1823.1510
1835.7267
2115.1112
3065.5660
3066.5679
3067.5303
3067.6608
3069.7792
3070.2793
3070.8803
3071.3165
3073.7152
3078.4156
3078.7211
3079.1711
3123.6250
3123.8257
3127.1266
3142.6657
3142.7224
3143.3443
3165.1765
3165.3427
3167.8424
3167.8884
3168.6185
3177.3023
3205.0319
3207.9777
3211.7311
3213.3796
3213.7728
3227.9992
3468.4117
3472.8716
3473.6646
3476.8671
3478.5382
3483.8132
3801.2666
3810.6488
Report data
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