GENERAL INFO
Title:
_1_Optimization_and_Frequencies_part8
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/1850
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:
-5546.14258599
Eh
Zero-point correction
0.623313
Eh
Thermal correction to Energy
0.708460
Eh
Thermal correction to Enthalpy
0.709405
Eh
Thermal correction to Gibbs Free Energy
0.506966
Eh
Sum of electronic and zero-point Energies
-5545.519273
Eh
Sum of electronic and thermal Energies
-5545.434126
Eh
Sum of electronic and thermal Enthalpies
-5545.433181
Eh
Sum of electronic and thermal Free Energies
-5545.635620
Eh
IR spectrum
Selected frequency:
.... select ....
Base
6.1234
12.3677
16.1083
20.9085
24.0829
26.8562
43.2556
46.5805
51.1926
56.3189
64.7389
66.9691
69.9338
73.7314
77.6643
86.0187
90.1932
95.1261
96.5750
99.8179
110.1286
110.5167
111.1604
121.6806
124.1311
125.9819
130.4491
135.3704
135.7839
137.9753
142.8825
152.7284
153.8328
157.0547
162.8553
167.4924
168.0957
168.6595
170.9565
173.8488
179.4806
180.0310
181.0727
183.1101
185.2248
185.5663
187.1741
187.9383
191.5861
192.1664
194.3142
194.8990
196.9712
199.3886
200.7691
202.2018
203.3626
206.4588
208.1617
208.7642
210.1452
215.0010
215.8142
221.4670
223.5359
227.6253
231.0298
232.0106
233.3137
237.7328
243.2568
245.7261
247.7804
252.8105
253.0677
253.6414
254.7737
255.6155
257.0483
262.8176
265.8408
269.2093
273.3523
274.1466
288.2909
294.1182
296.4341
302.3493
303.1636
305.0476
309.6015
314.3761
315.4291
318.5562
328.7325
333.1287
333.2748
335.4587
340.4649
340.7650
342.4043
345.2135
351.3855
354.4649
358.2731
359.4406
360.0809
363.5622
367.2435
369.0543
370.9383
373.2021
384.4165
386.4204
394.1519
398.9018
400.2715
413.1681
416.9763
422.2564
424.6903
431.1881
433.9310
437.6030
438.5493
439.7578
442.6328
446.8315
459.3633
465.9060
471.2197
472.6390
477.1517
480.0707
481.2145
483.3920
485.0954
490.8744
491.8880
495.7490
496.4773
498.3031
499.0233
503.9919
508.5229
517.2790
520.6350
521.1686
528.0622
532.6729
541.7936
543.0835
545.2535
548.2874
550.8832
552.9567
555.0429
557.6112
559.4276
562.4747
566.8331
568.8386
583.0155
594.7014
598.2373
600.7127
607.0231
611.7880
613.7471
616.6881
636.3257
638.4641
643.1829
648.7155
651.3654
660.4008
679.6922
680.4769
700.5216
700.7769
708.2793
720.6835
726.5739
727.5388
735.1180
737.1415
748.9022
750.7868
760.6556
762.3591
774.9984
787.8373
790.8731
799.6040
805.1116
805.6869
811.0630
819.5388
826.4698
845.2715
848.0706
851.1681
863.5518
864.2456
868.8827
869.0654
876.8678
882.1843
886.1225
902.9196
907.0415
911.0759
914.6181
917.3800
930.1284
936.1062
963.3021
964.5789
965.0664
972.3005
979.8414
981.5372
981.8999
994.1469
997.4139
998.3235
999.1738
1000.1883
1000.6782
1001.5551
1001.7319
1002.3800
1002.9121
1003.9128
1004.8106
1009.9862
1015.4076
1019.1916
1021.0013
1021.4078
1030.9857
1038.9347
1047.1649
1058.3914
1072.9337
1092.1518
1111.7956
1125.5283
1133.4585
1142.2356
1150.1828
1151.6450
1156.3149
1158.3473
1172.0372
1177.5508
1181.7261
1198.8608
1208.6761
1214.8999
1236.3637
1244.6289
1255.3889
1266.0401
1270.1883
1279.5805
1286.5519
1310.3479
1319.1282
1324.2599
1338.5196
1351.8290
1369.2383
1401.6590
1404.2703
1409.1188
1418.9371
1422.7711
1427.3660
1430.9090
1436.0290
1439.9042
1452.9698
1484.3947
1488.0099
1490.3823
1493.0502
1502.5901
1507.6440
1514.2266
1524.8876
1538.2657
1540.8228
1585.4983
1615.0893
1628.1080
1651.4792
1660.0298
1666.7573
1671.5239
1692.0247
1703.7623
1740.4183
2353.4957
3027.5337
3073.7075
3076.2940
3119.2559
3157.5595
3165.4616
3172.6336
3178.5544
3206.7765
3210.8753
3214.2950
3214.5143
3215.7525
3218.6174
3232.0834
3233.2010
3234.3886
3235.2729
3240.9597
3243.3564
3253.3733
3263.7184
3269.0641
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
14.4203
-2.8677
-20.4812
25.2121
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-898.8579
-902.9382
-801.7251
-15.2397
71.7891
-42.7299
Report data
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