GENERAL INFO
Title:
_1_Optimization_and_Frequencies_part2
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/1840
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:
-5546.14293477
Eh
Zero-point correction
0.622961
Eh
Thermal correction to Energy
0.708334
Eh
Thermal correction to Enthalpy
0.709278
Eh
Thermal correction to Gibbs Free Energy
0.505073
Eh
Sum of electronic and zero-point Energies
-5545.519974
Eh
Sum of electronic and thermal Energies
-5545.434601
Eh
Sum of electronic and thermal Enthalpies
-5545.433656
Eh
Sum of electronic and thermal Free Energies
-5545.637862
Eh
IR spectrum
Selected frequency:
.... select ....
Base
4.2684
9.8573
12.8113
19.5747
22.8408
24.1455
34.6688
43.8168
51.0721
56.2587
57.9923
65.6159
69.0458
72.9576
77.8696
85.0405
92.4256
94.6660
98.6872
103.2025
107.1287
110.1504
113.4420
122.7457
124.4272
127.9535
131.0328
132.1853
135.2348
136.4607
142.2351
150.0803
152.7928
155.7717
161.4096
163.0850
163.8872
166.4881
169.5998
170.4020
177.4056
178.0543
180.0037
182.2288
183.9197
184.9955
186.2591
187.8615
188.6766
191.5720
193.2458
194.8934
197.1119
198.5998
199.6168
200.3548
202.2582
203.8538
206.4083
208.2244
211.3942
212.9044
214.7262
220.1936
222.7032
223.6495
231.1836
231.4133
232.0034
234.0644
240.9966
243.6871
246.2493
251.5065
252.8848
253.4132
254.6963
254.8632
256.5863
261.5957
264.2148
265.9618
269.1095
271.6211
274.6379
293.2742
294.7229
300.3753
300.8189
303.1143
306.5757
312.7368
314.4768
318.0048
325.9103
330.8426
333.3194
333.9083
339.1131
341.0275
342.4889
345.0520
352.8609
355.1085
357.0139
358.6885
360.5243
363.7740
367.1624
368.6311
370.7275
373.3317
385.3485
386.6491
394.4121
397.5630
398.4893
412.0171
417.4309
422.3698
426.0173
430.5877
434.9098
437.1687
438.3485
441.3562
443.6188
446.3903
458.8212
465.7588
471.0466
473.2314
477.0809
479.3063
481.1918
482.7696
486.1976
488.2095
490.3743
495.2485
497.1325
498.7640
501.5750
504.3602
508.1997
516.7825
520.5787
521.5097
527.2221
530.2946
540.6430
541.1161
544.5737
548.9731
549.9575
551.8006
552.3413
559.3900
560.3142
560.8231
574.9068
576.3048
583.2339
595.2574
597.4400
601.5824
607.0664
611.2508
613.1405
619.6604
637.8713
640.2569
641.1143
648.4890
650.6001
661.5159
679.3648
684.5649
700.5082
701.7087
709.6743
721.5600
726.2949
727.9711
734.8703
736.3519
750.4316
750.8167
761.1504
762.2662
775.8814
788.7939
791.6642
799.8433
805.2940
806.7908
812.1293
820.7308
825.5033
846.6841
849.6940
851.0053
862.6614
864.7855
869.2986
870.0930
877.0031
883.1283
886.2511
902.7133
907.2405
910.8560
915.7091
917.6109
927.5615
935.6274
962.8332
964.2390
964.6396
970.0519
982.0773
982.1730
983.0774
992.2378
996.3910
997.2623
999.4945
999.9249
1000.0942
1001.4876
1001.9662
1002.1201
1002.5946
1003.4756
1004.7926
1011.5312
1015.1770
1019.5079
1020.6069
1020.7060
1030.5433
1039.3633
1046.5628
1057.4422
1071.9835
1092.6058
1111.5568
1130.1481
1132.5403
1142.4591
1151.4814
1153.0682
1157.0607
1157.5113
1171.0604
1179.5142
1179.8014
1198.1021
1207.1230
1212.2437
1235.4883
1245.0471
1254.0422
1266.9708
1269.1121
1281.7724
1287.0493
1310.8159
1317.1987
1322.7818
1338.0324
1351.5281
1368.3247
1402.3772
1404.5574
1410.5128
1422.0547
1422.3463
1424.9392
1429.1718
1435.8425
1439.2407
1452.4008
1483.9887
1484.9729
1489.5897
1491.1287
1502.6694
1506.6137
1511.4972
1522.2499
1537.9653
1541.1706
1584.8435
1614.8846
1630.2654
1651.4283
1661.1969
1666.1676
1671.4390
1691.7803
1702.8319
1740.5297
2355.4502
3029.8788
3072.7227
3075.3302
3120.2739
3156.2286
3164.2228
3172.3279
3176.3954
3206.9723
3211.7972
3213.2885
3214.2899
3215.0211
3218.6840
3232.2826
3233.1333
3234.8011
3235.4910
3241.6389
3242.1514
3250.4448
3262.9256
3264.2122
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
17.4537
-7.2321
-21.6924
28.7662
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-902.2596
-922.0494
-793.1949
3.7913
76.4161
-27.7635
Report data
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