GENERAL INFO
Title:
_2_Optimization_and_Frequencies_part5
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/1839
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Serapian, Stefano
Formula:
C 31 H 23 N 2 O 42 P 1 Sn 1 W 11
Calculation type:
Single point Structure
Method(s):
RPBE1PBE - Grimme-D3(BJ)
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
-4 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
UFF
Solvent
Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874
JOB
|
Energies
Energy
Value
Units
SCF Done:
-5546.14718332
Eh
Zero-point correction
0.623405
Eh
Thermal correction to Energy
0.708634
Eh
Thermal correction to Enthalpy
0.709578
Eh
Thermal correction to Gibbs Free Energy
0.504740
Eh
Sum of electronic and zero-point Energies
-5545.523778
Eh
Sum of electronic and thermal Energies
-5545.438549
Eh
Sum of electronic and thermal Enthalpies
-5545.437605
Eh
Sum of electronic and thermal Free Energies
-5545.642443
Eh
IR spectrum
Selected frequency:
.... select ....
Base
3.2452
8.3304
11.0545
16.3873
22.0736
25.6532
27.9260
41.4183
50.1006
56.4835
57.5936
61.6981
65.4676
71.7178
76.7321
84.6285
88.1884
93.4000
97.2497
98.1574
105.6335
105.8988
110.7074
113.7271
115.4928
123.8534
130.4955
131.4561
137.6625
138.3701
149.9873
152.1696
158.3538
162.3293
163.3510
166.3009
167.6802
170.2504
171.0552
171.7264
175.7414
178.7933
180.2478
181.0805
183.8274
184.4311
186.0610
187.6944
188.7977
191.0814
193.4654
195.7783
198.2880
199.6414
200.8029
202.0886
203.1554
206.0901
207.7559
212.4227
214.3521
219.8435
222.2974
223.8511
225.2320
230.9448
231.9389
233.5251
238.3430
241.3855
243.4420
243.8237
251.6782
252.2238
253.4315
253.8551
254.9408
257.0417
259.2123
262.3303
268.7292
269.7200
273.7867
275.8183
287.1903
296.2193
300.7342
301.7706
303.5024
309.3042
314.4965
316.7249
317.6079
322.1624
326.8607
328.7500
333.4756
335.1548
340.6726
342.3429
342.6135
349.3818
352.2298
353.8944
357.4436
359.5028
359.8082
362.8659
368.8801
370.2082
371.2051
376.5049
384.7074
394.4511
397.5103
404.7784
412.9281
415.7797
417.0982
418.0430
422.6879
431.2281
434.0713
437.3460
439.1080
441.2971
447.9366
451.9349
460.2702
466.1178
470.6388
471.4131
477.8226
478.4656
481.2587
481.5184
482.4306
485.8099
489.0933
494.5253
495.9388
498.2114
504.2193
507.3266
508.2071
517.0357
518.9188
521.4390
522.5408
528.4859
538.7348
539.7543
543.0017
545.3410
549.2824
550.6075
553.2540
558.8071
560.0684
560.8436
574.3057
579.8806
586.0901
592.1750
599.5364
605.0089
607.1485
612.8208
613.9609
620.7489
636.9305
640.4479
641.6315
647.5196
661.6170
665.0695
677.0600
687.0511
703.8230
705.9884
711.7983
721.6420
723.3409
727.0517
732.6874
735.3620
750.7015
751.7675
759.8091
760.7452
761.9451
777.6118
785.5539
791.7707
805.4736
805.6227
808.3125
821.5707
826.4196
835.7302
846.1476
848.0410
851.7041
863.5356
866.2545
866.3825
869.3683
876.8394
881.4612
902.4817
907.1239
911.9861
916.9098
919.8088
934.2873
938.1136
948.7129
953.2331
962.8588
968.0132
977.0079
980.3981
981.6852
983.0697
988.4018
997.1155
998.1477
999.5946
999.9598
1000.7735
1001.6855
1001.7577
1002.2570
1002.8674
1006.9484
1008.6721
1015.4031
1015.4758
1019.6668
1021.4215
1029.3209
1033.2332
1045.1058
1055.3697
1070.6132
1075.3410
1110.4362
1126.0680
1132.8930
1152.5000
1153.4870
1154.2431
1159.1031
1167.7333
1177.4662
1182.1320
1182.6786
1201.2253
1206.9691
1214.0555
1234.3323
1247.9305
1254.7106
1270.6734
1272.6096
1282.2935
1305.9290
1311.9260
1322.0145
1327.3988
1349.9951
1352.8623
1389.4364
1405.3130
1407.3722
1413.2667
1416.5665
1420.6801
1424.0940
1427.6226
1436.3761
1443.9719
1455.0383
1472.4246
1491.7330
1493.1270
1501.8510
1507.9528
1512.8663
1513.6711
1526.8820
1536.1381
1538.1764
1587.7451
1614.6651
1624.2957
1653.3773
1657.9661
1664.6223
1670.4772
1688.0831
1703.0046
1740.4157
2344.1561
3066.1882
3076.4839
3094.9378
3144.8778
3156.1578
3158.2473
3164.6740
3188.1873
3206.1657
3211.5728
3212.6065
3214.2696
3217.9574
3220.9625
3230.8540
3233.1119
3234.3396
3235.2449
3244.0119
3248.8876
3253.1384
3258.2129
3259.9870
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-11.3394
-2.2098
-0.3196
11.5571
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-880.2965
-896.2201
-806.6223
-21.1078
63.2952
-49.4444
Report data
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