GENERAL INFO
Title:
/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B97_EmpD3/Reactants/Al Al
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/8307
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 27 H 30 Al 1 N 1 O 3
Calculation type:
Geometry optimization Minimum
Method(s):
RB97D3 - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
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:
-1569.43398522
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9793
-5.8461
0.4968
6.1921
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-199.2147
-185.1785
-194.6783
19.4719
-6.9128
-11.7375
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1569.43398522
Eh
Zero-point correction
0.498867
Eh
Thermal correction to Energy
0.530151
Eh
Thermal correction to Enthalpy
0.531095
Eh
Thermal correction to Gibbs Free Energy
0.437577
Eh
Sum of electronic and zero-point Energies
-1568.935118
Eh
Sum of electronic and thermal Energies
-1568.903834
Eh
Sum of electronic and thermal Enthalpies
-1568.902890
Eh
Sum of electronic and thermal Free Energies
-1568.996408
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.3458
30.5984
44.3355
51.7365
58.7398
64.0114
74.0742
82.1075
86.4458
98.6095
98.9217
102.1861
133.8689
135.5844
151.5043
161.2313
171.0709
182.6440
187.5787
199.6697
213.8906
219.2365
226.9716
246.8104
265.0424
268.9793
275.3649
277.6512
292.2112
315.4731
328.7629
331.7936
344.1831
354.9864
363.1532
379.7048
386.2762
435.0925
449.8899
453.5793
465.3474
477.6436
495.9219
508.2401
512.7102
517.7344
528.1062
541.9059
546.6089
562.1416
566.8004
570.7827
572.1335
575.2886
637.3315
642.6026
671.9762
676.7856
690.9002
705.3050
738.6231
750.9892
759.2373
806.5641
827.4418
828.7458
839.5994
849.4424
852.3132
856.6665
873.3499
879.5991
881.5298
902.3361
919.6825
935.7992
948.0419
953.0319
956.5042
959.4300
970.9954
991.0076
1009.0264
1014.2762
1017.0751
1023.1080
1027.2144
1027.3669
1029.6968
1032.4180
1034.3754
1035.5629
1035.9843
1036.9332
1039.0373
1043.6655
1144.1940
1147.3739
1151.6020
1204.9588
1212.5234
1229.0340
1235.2728
1237.4199
1246.7837
1253.2455
1261.4102
1284.3273
1286.9329
1291.8961
1308.6131
1313.5136
1318.6090
1331.1510
1336.3074
1367.9251
1370.2257
1373.9555
1374.4054
1375.3826
1380.1824
1381.2232
1387.7071
1399.5384
1400.8753
1402.4445
1424.9082
1429.9071
1430.6205
1431.0719
1431.5211
1434.4268
1437.5353
1442.3432
1443.9126
1444.4182
1453.5887
1456.3782
1456.7771
1460.0464
1464.2949
1466.0954
1468.1297
1472.0258
1563.9868
1565.6319
1565.8640
1597.7716
1598.7186
1600.2309
2950.2164
2952.1760
2956.5240
2958.4447
2958.7343
2960.1771
2979.6585
2987.2613
2991.8629
3009.8766
3010.6255
3011.2856
3012.2214
3012.8799
3012.8902
3033.6919
3040.3313
3040.4020
3041.7964
3043.8333
3044.8309
3047.1761
3049.5052
3050.1808
3088.0930
3088.2911
3089.4870
3092.6362
3096.7565
3098.0335
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9793
-5.8462
0.4968
6.1921
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-199.2148
-185.1787
-194.6783
19.4718
-6.9128
-11.7374
Report data
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