GENERAL INFO
Title:
Zr6cluster_3oh
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/313104
Program:
Gaussian 16 AS64L-G16RevC.02
Author:
Penas, Francesc
Formula:
C8H14O27Zr6
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - Grimme-D3(BJ)
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2625.91497820
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3301
-1.4480
0.6363
2.0666
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-287.9571
-329.5285
-304.5967
-17.2840
21.9827
1.2038
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2625.91497820
Eh
Zero-point correction
0.301060
Eh
Thermal correction to Energy
0.351064
Eh
Thermal correction to Enthalpy
0.352008
Eh
Thermal correction to Gibbs Free Energy
0.224587
Eh
Sum of electronic and zero-point Energies
-2625.613918
Eh
Sum of electronic and thermal Energies
-2625.563915
Eh
Sum of electronic and thermal Enthalpies
-2625.562970
Eh
Sum of electronic and thermal Free Energies
-2625.690391
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.8190
63.3166
65.0345
68.3958
76.5449
77.9677
84.7922
92.7753
97.4417
98.6774
102.1931
109.2882
111.5540
126.1448
126.2747
130.1980
137.9548
139.9712
147.3376
151.1939
153.8957
160.0929
162.6891
164.4414
166.0414
175.7203
176.8220
183.9637
187.8228
190.3623
191.4859
198.4133
200.1444
203.6956
206.4803
210.9286
211.7408
220.4288
225.7391
232.0039
232.8055
237.4284
238.9628
251.1267
253.7794
257.8232
260.1131
261.9349
264.8899
269.8209
273.1019
278.5157
280.6599
282.9454
286.7964
290.6409
295.4119
297.2186
299.8563
304.2942
308.8239
320.9092
327.0365
335.2870
348.1783
355.4685
359.8134
363.2364
369.6851
374.8374
376.3363
381.5856
392.7535
396.7494
397.5750
410.6833
417.7811
421.7171
433.5427
441.8458
459.9195
468.9115
474.1309
482.2343
496.0428
503.7845
514.1612
517.1827
534.1082
555.7154
579.0120
595.6604
624.9387
636.7703
644.8997
653.3908
655.0328
670.3290
691.3566
705.2006
713.1605
742.3198
747.4881
750.2846
752.0742
753.2093
756.0086
758.4142
761.2994
763.6096
805.0931
829.5039
878.1120
1060.7026
1061.7053
1062.3627
1062.5481
1062.7302
1063.5369
1064.1631
1064.7966
1371.5755
1386.7843
1387.9541
1392.1117
1401.6153
1403.4595
1408.1345
1413.1061
1413.6300
1414.4098
1416.8373
1418.4312
1419.6670
1420.8175
1422.2677
1424.5248
1600.5920
1617.3146
1620.1676
1627.7652
1644.0065
1645.3679
1682.2565
1691.2690
3041.4542
3043.6517
3047.9860
3052.2397
3054.4902
3062.8708
3068.4650
3071.8814
3847.3183
3861.8148
3880.0630
3889.2505
3891.2542
3906.7498
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3301
-1.4480
0.6363
2.0666
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-287.9570
-329.5286
-304.5968
-17.2842
21.9827
1.2036
Report data
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