GENERAL INFO
Title:
/Mechanisms/OH_Insertion/Bimetallic/Ensemble Ensemble
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/7841
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 58 H 66 Al 2 N 2 O 10
Calculation type:
Single point Structure
Method(s):
RwB97XD - Grimme-D2
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:
-3596.88148098
Eh
Zero-point correction
1.140935
Eh
Thermal correction to Energy
1.212698
Eh
Thermal correction to Enthalpy
1.213642
Eh
Thermal correction to Gibbs Free Energy
1.031961
Eh
Sum of electronic and zero-point Energies
-3595.740546
Eh
Sum of electronic and thermal Energies
-3595.668783
Eh
Sum of electronic and thermal Enthalpies
-3595.667839
Eh
Sum of electronic and thermal Free Energies
-3595.849520
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.1533
12.7836
19.8821
26.0721
27.6516
28.7831
33.4924
35.2862
39.8900
41.3185
42.5738
43.8479
49.5835
52.9768
54.3902
60.1817
61.3005
63.5590
65.3283
69.0333
72.1253
78.8120
83.6386
86.9069
93.5061
102.6009
109.4035
117.6696
118.3894
121.6065
125.2842
130.0771
141.5018
148.4322
152.0736
155.3331
156.6332
164.5798
165.0365
168.7190
174.6098
176.3472
178.1716
178.9616
182.4403
183.4358
187.0309
189.2861
195.9883
197.6465
202.2890
207.8188
210.0180
214.7033
220.7906
222.8611
223.9176
225.7553
230.0031
232.6249
236.3463
240.5209
249.6215
256.6632
265.9524
270.3947
270.6118
276.3512
277.4802
278.0030
280.3919
284.8556
288.3817
292.7856
295.8475
300.0477
307.3999
311.2233
334.3805
346.7787
356.2825
358.3317
361.2287
368.4673
369.1171
370.3398
376.1160
377.6949
382.1582
389.3451
396.7605
408.2992
417.7024
430.6161
431.8775
432.7801
433.5577
447.3164
455.3318
458.4597
461.3916
465.3941
472.1152
478.6171
482.9163
510.0934
510.3773
523.4093
524.5237
525.2700
526.7787
526.9620
534.1071
537.5185
541.4733
545.3479
550.6206
550.9441
552.0464
576.4328
582.0209
585.5526
588.0958
593.0865
593.8846
594.3848
595.5419
596.3945
597.3503
618.9216
624.3136
625.8283
640.7828
644.9814
650.1487
674.0385
674.4059
681.1779
692.8886
698.5780
709.6818
717.1614
719.0960
724.8684
725.8593
761.0259
780.5811
781.3587
788.6050
789.2109
793.0152
799.7450
858.3285
865.6214
866.3334
867.8924
869.1196
878.8124
881.8450
886.7608
887.3636
890.3320
899.0462
901.4065
907.6434
912.5119
913.0599
917.9792
923.1388
925.5950
931.3349
932.6035
941.5306
962.3140
966.7202
967.5268
968.7026
976.4523
978.0268
984.6953
986.4319
987.1299
987.5381
990.2405
991.3027
1001.9949
1009.8454
1012.9583
1014.6413
1014.8078
1033.5444
1037.0958
1038.0152
1038.4379
1041.5844
1046.3669
1052.4374
1056.4278
1061.0530
1063.7666
1064.3263
1064.3892
1064.8529
1066.3503
1066.4705
1067.2742
1067.4535
1069.5317
1069.5881
1070.6052
1071.5811
1074.4445
1077.3164
1079.8478
1086.7823
1087.2360
1109.8259
1117.7072
1127.0274
1145.6976
1152.9907
1160.0923
1171.1779
1178.9269
1187.8827
1190.9176
1192.5417
1193.5088
1194.4091
1196.8015
1217.3242
1228.9586
1256.4469
1257.5614
1258.4288
1265.1072
1271.9704
1274.9380
1285.9419
1287.2328
1290.6958
1291.7106
1296.9295
1304.7973
1306.7917
1310.5747
1311.8111
1312.1577
1316.5820
1320.3488
1324.6095
1326.0373
1334.3821
1336.3879
1338.3575
1341.6562
1347.7578
1353.7124
1361.2339
1364.1974
1368.0724
1368.5844
1370.3045
1375.2921
1394.3734
1399.0392
1407.3722
1408.1539
1408.4985
1409.0247
1409.6359
1410.4472
1412.2172
1414.2309
1415.0083
1415.3031
1416.2808
1418.4629
1418.9751
1421.1322
1423.7162
1427.5148
1430.9259
1433.7793
1453.3002
1454.1974
1455.2556
1455.4731
1458.1068
1459.3084
1462.6124
1463.3725
1466.3267
1467.1914
1467.7296
1468.6835
1470.2423
1470.8400
1472.8466
1473.8936
1475.4677
1478.3390
1478.4988
1479.3584
1481.0748
1482.9720
1485.8713
1486.8412
1487.7562
1489.7699
1493.2219
1495.2856
1495.3261
1495.4033
1499.0318
1500.3164
1505.7680
1506.5053
1507.1711
1507.6785
1513.8029
1515.1868
1529.2195
1532.6808
1533.3452
1535.5252
1536.2959
1542.1602
1550.9479
1643.3641
1643.5889
1644.4383
1653.3637
1658.2340
1680.8488
1682.7432
1683.1866
1683.5867
1685.6612
1686.2335
1707.9013
2439.7084
2913.7618
2986.2714
3016.8355
3022.0424
3022.6568
3035.6604
3036.8174
3037.8905
3038.1763
3040.4652
3040.5456
3044.1266
3044.2153
3046.0510
3047.4421
3052.7754
3062.1220
3062.6234
3066.5286
3067.2296
3095.7442
3096.7045
3096.7252
3097.1602
3098.5237
3100.3849
3100.6693
3102.0457
3106.6755
3108.3352
3108.4205
3108.6505
3113.2174
3115.1981
3118.7876
3119.2383
3119.6079
3123.4302
3126.3946
3127.7850
3128.5650
3129.1360
3131.6812
3132.3027
3134.3731
3134.4421
3138.7244
3143.3910
3148.1695
3155.6144
3160.4375
3160.7618
3162.1598
3162.4700
3164.0681
3164.1502
3171.0850
3173.3397
3175.5538
3180.6282
3183.3458
3192.9773
3196.0669
3208.7211
3271.6240
3752.2176
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
19.5319
8.1194
18.6776
28.2183
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-355.4256
-261.3214
-523.9970
186.6525
-20.1387
166.1931
Report data
This HTML file