GENERAL INFO
Title:
/Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_H/TS_FC_H TS_FC_H
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/8395
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
González Fabra, Joan
Formula:
C 31 H 36 Al 1 N 1 O 7
Calculation type:
Geometry optimization TS
Method(s):
RwB97XD - Grimme-D2
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:
-2026.91103706
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6782
1.3356
10.3624
10.5821
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-238.4841
-205.8993
-301.7448
-27.1564
-0.0312
97.7652
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2026.91103706
Eh
Zero-point correction
0.623437
Eh
Thermal correction to Energy
0.661312
Eh
Thermal correction to Enthalpy
0.662256
Eh
Thermal correction to Gibbs Free Energy
0.552193
Eh
Sum of electronic and zero-point Energies
-2026.287600
Eh
Sum of electronic and thermal Energies
-2026.249725
Eh
Sum of electronic and thermal Enthalpies
-2026.248781
Eh
Sum of electronic and thermal Free Energies
-2026.358844
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-996.0018
18.0011
19.6809
22.7405
28.0954
32.0830
44.6754
51.4162
60.9750
68.0470
74.2345
89.0302
90.8081
102.0116
103.2491
119.6741
127.4600
135.2359
143.2290
154.2889
162.6041
174.0055
179.2613
180.8197
192.2828
205.5893
208.9795
211.9815
220.7400
222.8088
230.0764
240.5333
261.4373
273.8116
281.9660
286.7840
296.8671
305.3495
311.0725
327.2695
336.7696
353.4513
355.0318
367.4495
372.7013
385.7977
391.7134
420.0485
429.0449
430.0998
445.0109
465.3558
473.1660
483.6053
523.1286
524.9595
525.6410
533.3437
543.8674
548.2146
552.4217
577.0248
578.7312
591.3518
591.7732
593.8215
595.6091
626.8783
639.6657
651.6320
672.5872
691.2531
707.6978
713.9554
742.3401
770.3466
784.2666
787.7881
793.0363
810.5935
862.8949
869.5234
878.3918
884.8140
886.2397
895.7691
897.1192
906.6031
924.1464
927.7272
937.0745
942.6651
959.5368
963.5664
965.4864
976.0504
984.4663
985.4187
987.6358
1007.8235
1011.3078
1038.3488
1040.6195
1041.2516
1049.5109
1061.5681
1062.2425
1064.8633
1065.6523
1065.7888
1067.1329
1073.1495
1073.9007
1078.1053
1082.1702
1083.1891
1113.9746
1116.1622
1133.3848
1148.8615
1165.1191
1186.6584
1189.1587
1190.5756
1203.5136
1220.4432
1252.4097
1253.2566
1258.2488
1273.0578
1286.0267
1288.3124
1297.7285
1304.1085
1305.2983
1312.2643
1317.2764
1332.0649
1338.5764
1344.5304
1345.9515
1355.5685
1360.3887
1364.4096
1391.4023
1403.7832
1407.8571
1409.3302
1411.4080
1415.5942
1420.0356
1422.9666
1423.3557
1425.0723
1430.2790
1440.7580
1449.7396
1451.8002
1454.9424
1458.9083
1466.8838
1471.1474
1474.0562
1475.6213
1481.5529
1483.0636
1484.5322
1486.4919
1488.7750
1492.1308
1501.1832
1505.4986
1507.3043
1508.6132
1515.0245
1523.8653
1529.8554
1536.7189
1542.9400
1652.0292
1655.9894
1675.5434
1683.0119
1683.9639
1685.4570
1906.6666
2039.6601
3009.3843
3041.8789
3042.0622
3043.5290
3043.8351
3044.3281
3047.6316
3054.7183
3057.2904
3062.0463
3104.0291
3105.0709
3105.3213
3105.7399
3106.4045
3107.7959
3109.8031
3110.5947
3114.0752
3114.2686
3124.0644
3126.3638
3126.5156
3132.6260
3133.9543
3138.9074
3142.9555
3149.5532
3172.0841
3172.1636
3180.4020
3181.3694
3188.4058
3191.5880
3192.1032
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6782
1.3357
10.3625
10.5821
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-238.4840
-205.8990
-301.7448
-27.1564
-0.0311
97.7653
Report data
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