GENERAL INFO
Title:
Zr6cluster_4h2o_4oh
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/313102
Program:
Gaussian 16 AS64L-G16RevC.02
Author:
Penas, Francesc
Formula:
C8H24O32Zr6
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:
-3008.23375861
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0557
-2.1787
2.9808
3.8400
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-330.9049
-359.5673
-289.3384
-10.5712
53.8223
19.6594
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3008.23375861
Eh
Zero-point correction
0.432090
Eh
Thermal correction to Energy
0.492096
Eh
Thermal correction to Enthalpy
0.493040
Eh
Thermal correction to Gibbs Free Energy
0.349545
Eh
Sum of electronic and zero-point Energies
-3007.801669
Eh
Sum of electronic and thermal Energies
-3007.741662
Eh
Sum of electronic and thermal Enthalpies
-3007.740718
Eh
Sum of electronic and thermal Free Energies
-3007.884213
Eh
IR spectrum
Selected frequency:
.... select ....
Base
63.3830
65.2692
73.6216
75.7224
82.1677
86.8567
89.0252
94.6574
102.7007
103.7401
113.1662
114.8009
116.8074
118.9504
124.1015
126.3063
129.2196
135.8688
140.1070
142.3491
143.8683
144.2298
153.7193
159.1504
161.6455
165.0886
165.8922
170.2747
172.0124
180.5832
185.9202
188.1169
191.7959
193.1691
198.0860
199.8575
202.4985
205.8087
206.8872
208.2051
212.3040
214.6439
219.3149
223.2752
225.0356
227.2381
230.6630
235.1992
237.6140
240.3524
244.1058
248.5018
252.2681
253.1803
256.3258
258.1806
260.7726
263.8111
266.2377
266.5984
271.5361
274.6826
276.5379
279.8148
280.4853
281.5990
283.7399
285.6111
288.9895
291.1612
294.9937
297.7623
301.8737
304.1638
313.5319
316.2934
316.7865
324.7822
328.4776
330.5217
340.9284
350.1482
355.1231
361.4871
364.7163
369.0363
375.7131
380.6480
384.4885
389.3758
398.3671
402.5452
411.7899
413.1277
419.0362
425.2016
435.7119
445.9655
458.8837
462.7134
476.1671
485.1485
493.7918
503.0922
535.1145
546.9700
550.9698
557.9675
559.6156
561.9848
581.8948
589.5733
605.2213
615.5957
617.6213
646.6544
654.2556
659.9807
665.4777
673.6254
677.5364
680.1997
686.3006
694.8943
711.5459
718.5883
733.4948
742.9657
744.9512
748.0311
755.5403
756.9480
759.3291
764.1479
772.2252
780.6142
783.1786
793.8792
796.3600
813.7902
817.1285
825.5422
831.3637
1060.5538
1060.7784
1061.3621
1061.6694
1062.2771
1062.6987
1063.1266
1064.0645
1155.5137
1397.6445
1402.0334
1403.0596
1404.5586
1405.0439
1410.1242
1410.8370
1416.8293
1418.5485
1419.9136
1420.5770
1420.7016
1423.6511
1424.0801
1425.4029
1426.8745
1563.1154
1582.3665
1586.6170
1619.9572
1636.1479
1639.4881
1642.3673
1661.9003
1664.9129
1666.3974
1695.1815
1701.0985
2822.0390
3014.5487
3019.4162
3023.4478
3024.5012
3026.4284
3026.8572
3028.3457
3030.1048
3621.2757
3681.4116
3701.4587
3815.1736
3822.0906
3830.1101
3839.4622
3842.7874
3864.9881
3870.6710
3870.9401
3883.8149
3886.5447
3891.4452
3897.4082
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0557
-2.1786
2.9808
3.8400
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-330.9052
-359.5671
-289.3384
-10.5712
53.8223
19.6596
Report data
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