GENERAL INFO
Title:
/Cluster_PBE-D3_(diffuse) TS2-3
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/314073
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Le, Hiep
Formula:
C44H48O34Zr6
Calculation type:
Single point Minimum
Method(s):
RPBEPBE - Grimme-D3
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:
-4540.37377878
Eh
Zero-point correction
0.885987
Eh
Thermal correction to Energy
0.972436
Eh
Thermal correction to Enthalpy
0.973381
Eh
Thermal correction to Gibbs Free Energy
0.770609
Eh
Sum of electronic and zero-point Energies
-4539.487791
Eh
Sum of electronic and thermal Energies
-4539.401342
Eh
Sum of electronic and thermal Enthalpies
-4539.400398
Eh
Sum of electronic and thermal Free Energies
-4539.603170
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-357.7376
9.4205
20.1766
27.3038
29.8289
30.7169
33.2489
36.9345
41.6669
45.9841
48.8211
51.8410
59.1536
66.4798
69.1261
82.7430
85.6350
89.1933
90.5132
92.9949
95.7622
103.0816
107.2602
108.5693
114.1298
115.0410
117.7523
120.8883
122.5055
124.4879
125.5481
132.2921
137.2268
137.9019
140.0904
142.7494
144.1650
147.6344
151.0345
152.8068
157.5368
160.1594
162.4112
166.0129
169.2115
169.5929
174.8197
176.4928
179.0765
180.4415
182.9432
185.4845
187.0464
189.2889
190.5572
193.5464
195.0633
197.4425
207.4226
208.0192
211.0925
212.1531
218.4125
223.9209
227.1547
229.5969
229.9739
231.3619
232.7224
233.9938
234.8388
237.2880
240.8887
241.8464
244.4331
245.8574
258.3840
263.4827
265.7287
267.2035
270.6991
272.3199
275.5366
276.0733
277.8027
278.7875
279.0354
285.5467
285.7438
287.0110
288.0335
289.6684
290.6824
291.4464
292.6889
293.3946
296.7420
299.1089
300.4840
307.1537
307.4640
312.6406
315.1653
317.1837
319.9647
322.2937
325.4700
328.0616
332.0688
334.5868
335.0828
351.7642
363.7523
369.4370
371.8158
374.4619
376.4032
378.5771
386.5702
393.1493
396.5378
399.4085
405.9155
406.3588
407.6370
408.1945
409.7376
413.1331
417.5679
420.8345
433.0834
433.5556
437.3263
445.2490
461.3697
467.0540
471.2901
472.7249
474.6514
487.5268
523.4651
541.7961
547.3441
548.4792
548.7523
549.6906
550.5287
551.4991
558.3363
562.9474
566.3204
566.9467
567.5402
569.3923
570.5456
571.6039
579.2420
605.8796
613.0476
641.9056
643.7600
644.6097
645.3705
651.4142
652.1726
658.1579
660.3941
669.3870
698.9167
701.2079
701.9086
702.8526
703.7860
704.2285
705.5128
709.4691
718.9829
721.4616
725.6185
738.2533
745.0521
746.8545
750.5629
753.7236
755.4815
756.7188
772.8986
774.4800
776.5860
780.1954
784.1784
787.8733
791.0973
793.9223
797.5868
815.8444
832.3648
832.6205
832.8386
833.3167
844.2587
844.3790
845.6892
846.4714
855.8066
859.4178
859.9912
860.7622
865.6551
870.4567
875.4190
896.5482
897.5491
897.6482
899.1545
908.2766
921.2005
923.1478
942.8437
964.7909
975.2821
975.7159
976.2435
976.2496
978.7122
979.2952
979.5478
980.5547
998.7226
1005.3380
1005.6788
1006.1007
1006.2742
1006.4359
1006.5517
1007.4681
1008.3162
1008.4875
1008.9826
1009.1904
1028.4609
1061.4459
1084.4640
1096.4693
1097.1163
1097.1895
1097.9291
1124.1478
1126.0413
1136.0861
1136.7784
1138.1059
1138.2865
1152.5777
1159.4963
1159.7819
1160.9407
1161.4032
1162.0187
1163.2445
1175.1475
1176.2325
1176.6034
1176.9148
1186.4799
1218.9152
1233.7969
1274.2435
1282.6753
1283.0238
1283.2673
1283.7586
1309.2950
1313.1459
1317.8080
1324.9132
1330.7179
1345.2834
1349.1514
1350.0457
1350.1561
1350.4515
1351.0397
1351.4925
1351.5549
1358.1683
1358.6525
1358.9299
1360.7861
1362.0496
1363.2305
1367.8071
1368.2633
1375.5009
1382.0949
1390.2518
1393.1194
1393.7893
1395.5628
1398.1672
1398.2985
1400.8498
1405.5712
1407.3860
1410.3331
1415.6907
1416.5593
1416.9829
1417.3963
1418.4656
1422.8375
1437.8313
1438.6655
1439.2550
1440.7117
1467.0469
1501.1975
1507.4750
1507.8684
1511.0162
1540.2552
1552.4878
1554.3661
1559.7826
1565.5021
1571.3122
1594.9283
1595.4546
1595.8497
1596.6071
1597.4642
1612.1548
1619.2366
1628.8177
1629.5967
1644.1534
1723.4539
2929.7036
2931.8451
2932.4682
2932.9024
2933.3581
2933.9518
2936.3922
2967.7475
2974.5650
2980.6709
2986.9784
2987.1469
2988.8446
2997.4569
2998.1077
2998.3091
2999.0104
3033.6024
3053.0125
3064.0320
3066.1234
3076.8269
3087.1405
3103.4463
3103.8039
3117.2330
3117.7992
3118.0945
3118.4347
3118.6763
3118.8753
3119.1791
3120.1803
3120.6830
3120.9548
3134.3019
3135.6231
3135.6735
3137.6962
3137.9977
3138.1028
3139.0741
3139.4515
3437.9167
3772.1601
3772.5882
3773.8638
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3240
10.1379
-0.4722
10.4116
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-519.8562
-535.4815
-553.3954
-4.4298
0.7826
-2.3634
Report data
This HTML file