GENERAL INFO
Title:
/Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_CC/Guess Guess
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/8075
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 31 H 36 Al 1 N 1 O 7
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:
-2026.37532322
Eh
Zero-point correction
0.630641
Eh
Thermal correction to Energy
0.667994
Eh
Thermal correction to Enthalpy
0.668939
Eh
Thermal correction to Gibbs Free Energy
0.562322
Eh
Sum of electronic and zero-point Energies
-2025.744682
Eh
Sum of electronic and thermal Energies
-2025.707329
Eh
Sum of electronic and thermal Enthalpies
-2025.706385
Eh
Sum of electronic and thermal Free Energies
-2025.813001
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-565.0569
-13.9773
24.9980
27.6799
31.0918
33.4035
51.9343
60.0907
66.7918
70.5727
77.5547
92.1650
94.3583
99.8671
108.0561
113.6084
120.9445
139.6482
147.1943
150.2050
162.4794
167.2337
172.6747
176.3936
182.0487
192.5236
202.4132
215.2023
216.6176
224.2674
231.8365
236.7298
253.0386
273.2027
279.0401
282.9040
285.0700
287.5176
298.3623
308.5302
325.8662
336.9429
341.9443
354.2946
363.8000
368.7081
379.5371
387.0761
392.7363
404.9392
436.6041
465.2316
468.0608
475.1039
492.3984
497.2294
513.0189
524.9959
533.4512
539.4183
548.0463
575.9097
579.5398
590.5113
593.1355
597.1312
598.1261
599.2059
614.9196
658.4237
663.1505
689.1510
698.3486
718.8209
731.3511
751.0147
764.6091
781.2176
800.8189
802.5929
831.1825
845.1192
851.8587
878.3275
897.9080
905.1045
910.3399
910.7161
913.9838
927.4185
934.2558
935.5288
945.2877
964.3921
979.4758
984.4953
986.0549
992.7080
993.4551
1000.0503
1008.8329
1014.6611
1045.4980
1046.5679
1053.3783
1056.6634
1058.5432
1063.3792
1069.9790
1079.9901
1081.1881
1082.3517
1087.1144
1088.9192
1089.4463
1089.8500
1102.0021
1103.3585
1131.4237
1159.5601
1182.7594
1203.0879
1204.9001
1208.6890
1211.1621
1247.8140
1264.6028
1271.1916
1275.4398
1293.0329
1295.8515
1303.0623
1304.0175
1310.5156
1314.8835
1325.5361
1339.8248
1345.1760
1348.4699
1355.9920
1367.8599
1371.4815
1374.3664
1390.3947
1397.6202
1416.1606
1420.5154
1422.3890
1443.9117
1445.4559
1449.4061
1449.4721
1453.8725
1454.1644
1455.8502
1476.2970
1476.8174
1479.5668
1498.7645
1500.2879
1500.4153
1502.3402
1503.0347
1504.4368
1506.2375
1507.1866
1508.1164
1508.2754
1510.0629
1525.9620
1528.9259
1529.5120
1529.9880
1534.0515
1541.5263
1547.2848
1552.6962
1557.0916
1565.6944
1668.3672
1669.8579
1678.2126
1699.7373
1700.3128
1701.0421
1715.4425
3008.0509
3057.1859
3058.4799
3064.3539
3066.2258
3066.6463
3067.4256
3070.5519
3107.8391
3108.8348
3122.6969
3130.4028
3130.8321
3131.4262
3133.2941
3133.4211
3133.9757
3148.1844
3153.1144
3155.9605
3158.4518
3158.4667
3161.7812
3164.6946
3170.3328
3173.3446
3195.2041
3197.6360
3200.7529
3201.6047
3202.7188
3206.1434
3243.1921
3275.3129
3281.8281
3416.6909
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.8671
3.1297
-3.3954
5.4355
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-245.9330
-156.6843
-247.8598
-25.9932
-14.1490
-51.5481
Report data
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