GENERAL INFO
Title:
/Keggin_POM_catalyst/Gaussian_Benchmark Gdiss-PBE_LANL2TZ
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/6136
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:
-4849.42706564
Eh
Zero-point correction
0.369685
Eh
Thermal correction to Energy
0.444483
Eh
Thermal correction to Enthalpy
0.445427
Eh
Thermal correction to Gibbs Free Energy
0.268615
Eh
Sum of electronic and zero-point Energies
-4849.057380
Eh
Sum of electronic and thermal Energies
-4848.982583
Eh
Sum of electronic and thermal Enthalpies
-4848.981639
Eh
Sum of electronic and thermal Free Energies
-4849.158450
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-21.2448
-16.1682
-4.1015
8.1321
41.2480
49.2239
58.7478
63.4443
77.5306
79.8832
80.6994
87.2509
90.5411
93.1886
94.6313
97.7337
97.9667
102.9384
106.1071
107.5525
109.4426
113.5953
115.5298
117.3155
117.9483
122.5579
124.8214
126.1512
128.8679
129.9511
136.1920
138.2248
140.0809
144.9044
145.6885
151.2039
152.5367
159.7303
163.3112
164.6003
168.1672
174.1213
178.6257
180.9064
182.7382
184.5091
186.9175
187.5526
189.6448
194.0235
194.1991
196.9901
200.5835
205.0246
205.8028
207.8573
208.7490
209.6237
212.7036
215.1957
216.8936
219.1364
220.5223
224.0133
224.9864
226.9116
231.7145
234.5396
236.5869
239.1354
242.4280
243.7613
249.1204
253.5044
254.3736
256.5649
258.2315
261.5135
264.3118
269.7244
272.4671
272.6843
280.4199
283.1945
284.3615
294.2489
300.2563
301.6883
304.6859
308.5434
309.9163
315.9876
322.6689
329.0093
333.2611
336.5692
348.8837
354.1382
359.7781
362.6824
364.3214
365.2559
371.4966
373.5042
377.5985
379.8362
384.3399
391.4441
396.4810
398.2058
404.2388
414.9932
416.5481
417.2332
430.7683
439.4960
440.1697
441.6281
443.4926
445.5639
449.8671
452.3409
454.7184
460.7706
467.1259
476.0867
479.8460
483.5264
486.3402
495.7768
498.2250
499.5963
506.4586
508.0595
515.5727
525.2921
527.7275
529.4035
535.3815
536.8916
540.3778
547.5883
553.5386
554.8219
557.2133
560.1858
570.9604
580.1588
585.4507
589.7094
594.1854
615.6241
624.2106
629.2923
632.1643
641.3036
671.5261
674.4094
740.9073
766.6938
772.3697
789.8022
818.5124
820.2108
825.9810
874.7364
879.3101
882.0092
887.7785
889.8452
894.5755
899.2280
903.1136
913.7081
919.1045
942.1972
953.1252
968.4017
981.5601
992.3840
994.1755
998.0056
1000.8714
1006.5271
1007.9330
1009.3377
1010.5619
1014.4200
1015.5913
1016.2470
1029.4004
1035.9009
1038.0154
1046.8610
1047.8840
1049.5416
1063.2264
1066.3497
1077.4990
1086.1787
1102.0571
1108.3667
1161.0727
1174.5558
1201.2927
1213.0506
1225.2522
1254.9005
1277.5804
1297.8798
1309.0344
1312.9678
1347.5922
1377.9926
1388.3004
1405.6723
1420.5159
1462.7495
1650.5606
2915.6133
2947.8481
2952.9194
2961.9622
2998.6037
3035.9454
3042.5480
3569.6167
3577.2249
3613.8994
3629.1352
3653.4852
3656.7211
3659.5045
3701.3489
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
12.5276
-1.5358
-0.1384
12.6221
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-501.2385
-586.5446
-594.6261
-6.0541
10.9404
12.5411
Report data
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