GENERAL INFO
Title:
/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B97_EmpD3/TS/Freq Freq
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/8303
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 31 H 38 Al 1 N 1 O 8
Calculation type:
Single point Structure
Method(s):
RB97D3 - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Butanone
Eps= 18.246000
Eps(inf)= 1.901089
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2102.63887048
Eh
Zero-point correction
0.626138
Eh
Thermal correction to Energy
0.668938
Eh
Thermal correction to Enthalpy
0.669882
Eh
Thermal correction to Gibbs Free Energy
0.551620
Eh
Sum of electronic and zero-point Energies
-2102.012732
Eh
Sum of electronic and thermal Energies
-2101.969932
Eh
Sum of electronic and thermal Enthalpies
-2101.968988
Eh
Sum of electronic and thermal Free Energies
-2102.087250
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-307.8575
24.1310
30.1384
31.9918
34.7553
35.9726
46.3075
54.6392
59.8078
62.5242
69.5540
75.3536
79.3845
80.4816
99.5636
102.3459
106.9598
118.3177
139.2124
143.3686
152.7369
154.0928
163.0829
165.3074
169.0988
173.8271
181.1682
188.9531
189.5885
197.7250
202.4323
210.3049
218.3664
221.3158
228.9654
229.6831
239.1847
254.3613
267.3326
276.9636
278.2706
285.0006
295.8409
303.0378
311.1984
325.5990
340.7617
345.0995
346.9281
357.2362
361.5719
366.8745
376.1246
380.7029
408.4300
415.4198
419.4737
430.4785
448.7769
451.7876
462.7493
499.1564
500.1054
510.3026
512.9489
515.0204
520.2391
525.8113
535.2394
561.5208
565.0347
569.0502
571.7160
572.9537
605.1106
608.4542
623.5654
641.5355
648.0819
663.2964
685.0446
688.7067
706.3896
738.0643
749.6054
756.1334
796.3314
806.5772
826.3664
835.2930
837.6639
844.4907
849.0394
850.6527
856.2865
870.7004
873.1929
878.1795
879.7563
923.3174
925.9851
938.5867
941.0233
954.1286
954.7741
957.1128
971.9909
973.2064
982.3571
1010.8117
1013.4688
1013.7241
1015.1329
1024.6602
1027.2551
1028.3023
1032.7471
1033.0440
1034.1822
1034.8523
1035.0648
1036.2164
1042.1808
1049.5516
1053.5198
1070.7496
1114.2400
1147.0593
1151.5163
1155.7614
1157.3059
1182.9179
1207.3697
1218.1704
1225.7184
1239.4235
1240.3785
1249.8344
1255.6766
1260.3914
1265.9824
1270.0725
1278.2197
1294.0115
1301.1539
1306.0835
1322.8166
1323.5441
1324.5463
1326.1258
1345.7724
1363.0387
1366.2763
1373.6151
1374.2969
1375.1319
1377.0756
1377.1791
1378.6695
1381.3783
1385.6126
1404.5212
1404.8068
1406.0350
1419.1063
1429.5573
1430.7570
1437.5239
1437.6567
1438.0806
1438.3245
1438.7735
1439.4370
1444.8418
1451.6745
1451.9481
1457.3045
1459.1728
1459.8449
1461.5649
1463.3183
1472.6139
1473.4777
1479.1084
1484.0369
1561.8175
1562.6987
1569.8574
1599.2425
1600.1034
1601.7130
1654.5884
2094.4684
2935.8318
2949.8544
2950.5938
2951.3419
2954.5672
2956.5194
2958.9707
2959.5726
2959.7854
2961.6348
2962.3050
2967.5855
3001.4913
3004.0755
3008.0455
3008.3439
3008.4443
3014.0201
3015.4497
3015.6672
3021.7235
3036.0663
3039.6664
3040.6492
3041.4232
3045.9958
3046.4592
3048.1779
3078.5006
3080.3762
3083.2753
3085.4365
3085.5600
3092.1811
3113.7396
3147.6045
3287.5618
3733.8964
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.4632
-1.1879
0.3483
4.6317
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-233.2902
-262.8963
-221.6834
30.2207
22.8098
-13.9723
Report data
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