GENERAL INFO
Title:
/Keggin_POM_catalyst/Gaussian_Benchmark TSepim-PBE_LANL2TZ
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/6143
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Rellán, Marcos
Formula:
C6H15Mo12O46P
Calculation type:
Single point Structure
Method(s):
RPBEPBE - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4849.39098259
Eh
Zero-point correction
0.367601
Eh
Thermal correction to Energy
0.442330
Eh
Thermal correction to Enthalpy
0.443274
Eh
Thermal correction to Gibbs Free Energy
0.266303
Eh
Sum of electronic and zero-point Energies
-4849.023382
Eh
Sum of electronic and thermal Energies
-4848.948653
Eh
Sum of electronic and thermal Enthalpies
-4848.947709
Eh
Sum of electronic and thermal Free Energies
-4849.124679
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-187.0756
-38.4957
-23.8829
-18.4351
11.8338
30.8401
40.3324
56.2434
61.6297
68.7575
77.0716
78.3747
83.2003
87.0750
89.4639
92.5591
95.6266
96.6074
101.4999
105.4650
108.3173
109.2077
110.3195
113.4936
117.0645
118.5650
121.6899
124.8835
125.1483
127.6726
130.2631
136.3163
140.7038
143.0385
144.7281
146.5061
152.9739
154.8706
160.4278
163.1292
167.3252
169.9735
177.9401
179.8227
183.0225
184.4670
186.9419
187.7887
189.1919
192.7665
194.8151
197.4260
200.9314
202.7302
203.8322
204.9682
206.2820
209.0929
211.3946
212.0587
215.3119
216.4385
219.0654
220.4534
225.1301
225.2756
227.2305
230.4149
233.4480
236.6825
238.8589
241.5361
246.6793
249.7256
252.2018
254.5128
256.5857
261.1472
261.4869
265.4532
271.7812
272.3241
279.9641
280.9758
285.1663
291.8763
298.7845
300.1517
306.2119
310.6256
311.0887
314.6949
317.8770
325.6835
334.1603
335.5036
339.2689
351.0395
354.3551
357.7186
362.8958
365.8619
367.4748
371.5095
374.2968
377.7703
380.6045
380.7838
389.4493
391.1946
396.1022
401.3836
412.0978
415.6994
418.6426
429.5470
439.2489
441.2407
444.4681
450.4355
452.7043
454.8799
456.6839
462.5780
466.3941
473.3867
481.6663
483.6503
497.0020
497.8487
498.3925
504.6416
505.7595
508.5593
511.7388
513.3896
514.4031
520.3064
525.9616
532.8534
536.7569
539.0924
547.6860
550.0393
552.5119
555.1519
559.5450
561.1703
566.4563
578.3813
580.7196
596.5986
605.2152
619.2723
636.3085
637.6167
645.8876
658.8641
677.0137
740.9005
762.9741
789.9047
814.4764
821.1349
835.5199
846.9133
863.9463
873.8827
875.7636
884.6559
887.8956
890.9739
893.5700
896.1934
903.1131
906.9001
915.6601
947.1303
970.9333
989.2668
990.3852
996.0747
998.5180
1002.7006
1005.6727
1006.7700
1007.2285
1012.1097
1013.4074
1013.8694
1022.4250
1027.1086
1031.9200
1038.1763
1039.1668
1052.1974
1064.9426
1067.9858
1075.1056
1078.3165
1096.0969
1106.4947
1162.7710
1179.1309
1193.0895
1206.3097
1211.1124
1230.1263
1282.6850
1287.0812
1321.4542
1334.3298
1371.7202
1376.3155
1382.3321
1413.9940
1440.4245
1467.7900
1473.2715
2943.4490
2951.9456
2961.6396
3010.8165
3096.4367
3097.9246
3115.1045
3527.8963
3579.1109
3585.8571
3634.5525
3657.2443
3658.8714
3664.9950
3696.5539
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
16.1562
0.0350
0.6850
16.1707
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-485.1022
-587.8111
-594.0956
5.8814
14.5221
11.0131
Report data
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