GENERAL INFO
Title:
/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3BJ B3LYP_D3BJ
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/8314
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 31 H 38 Al 1 N 1 O 8
Calculation type:
Geometry optimization TS
Method(s):
RB3LYP - Grimme-D3(BJ)
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:
-2104.11753328
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.2212
1.8276
-0.9596
6.5548
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-217.7747
-204.3191
-226.6396
47.6197
30.3603
-17.3156
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2104.11753328
Eh
Zero-point correction
0.642927
Eh
Thermal correction to Energy
0.683894
Eh
Thermal correction to Enthalpy
0.684838
Eh
Thermal correction to Gibbs Free Energy
0.571106
Eh
Sum of electronic and zero-point Energies
-2103.474607
Eh
Sum of electronic and thermal Energies
-2103.433639
Eh
Sum of electronic and thermal Enthalpies
-2103.432695
Eh
Sum of electronic and thermal Free Energies
-2103.546427
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-338.3955
20.7237
28.0535
32.5939
33.2458
49.3606
56.2402
58.3958
63.4519
68.0854
72.6381
83.9637
99.5684
108.7922
110.6355
121.1772
124.1604
139.1424
150.7938
152.4351
162.7858
166.7803
172.8700
177.8399
181.8347
185.8537
192.2745
195.7006
207.5833
211.8685
214.9545
220.2257
225.1312
231.6291
235.9289
238.5934
253.6285
260.5538
274.1634
278.5181
283.3188
296.5588
302.2918
309.4007
334.2320
344.4319
353.8404
365.2427
366.3392
376.7582
378.5268
407.4937
411.6912
424.9952
425.1834
439.1708
453.2873
465.9493
477.2774
492.3055
503.5077
511.8366
518.7486
519.8890
523.3634
530.3471
540.8526
550.7950
577.6388
587.2129
590.4353
591.8101
592.1116
622.2285
642.7911
665.9277
672.8071
676.4281
697.0434
705.0271
714.3562
755.0826
764.4472
775.1072
777.4692
782.8257
834.1193
848.2635
860.0956
866.8294
873.7488
874.2159
881.2175
882.7558
889.2419
901.2814
904.9526
908.4225
914.5230
943.7379
951.5755
955.1500
966.9833
978.1914
979.1306
981.2024
1000.0873
1002.2851
1013.8830
1030.0543
1035.8890
1036.0025
1040.6508
1052.2974
1057.4657
1062.0792
1062.4931
1062.9523
1064.4143
1065.1141
1065.8146
1068.2533
1075.8239
1092.5695
1097.5527
1124.2730
1174.0220
1177.2698
1181.1587
1185.1927
1208.6693
1227.1851
1245.8647
1253.1536
1255.3076
1267.3767
1273.1801
1282.2097
1285.4738
1289.4213
1294.5594
1304.6492
1307.0257
1322.7755
1323.8178
1324.3647
1332.7596
1342.5882
1348.7940
1350.9236
1395.5081
1398.5403
1403.6568
1404.3649
1404.8473
1405.9913
1407.9392
1409.1794
1409.9964
1412.4470
1428.4005
1440.6004
1443.2879
1445.8574
1462.4796
1463.8969
1466.7229
1466.9481
1467.5740
1469.8206
1470.9894
1472.5985
1475.4310
1480.1986
1484.7297
1485.5313
1490.1100
1493.0427
1495.2284
1496.6006
1506.4709
1510.4479
1513.3797
1519.3676
1539.1388
1616.8176
1619.3493
1621.2333
1647.5990
1649.0750
1649.8593
1710.2933
1925.2458
2664.3732
3018.6485
3019.8565
3020.2890
3021.3383
3021.7507
3024.2835
3027.7689
3033.3868
3041.5429
3064.2111
3065.6206
3065.9467
3068.1340
3069.1049
3069.6668
3076.3879
3076.8054
3088.2561
3094.1849
3098.4858
3098.8653
3100.3904
3104.9631
3106.4807
3108.5714
3119.1794
3139.9379
3141.8701
3146.5124
3149.9465
3150.2746
3153.3271
3158.3562
3209.5050
3221.8758
3514.0222
3553.3533
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.2212
1.8276
-0.9596
6.5548
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-217.7745
-204.3189
-226.6396
47.6198
30.3603
-17.3156
Report data
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