GENERAL INFO
Title:
/Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_CC_Tests/TS TS
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/8055
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:
-2026.37774820
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6333
1.3020
-2.6673
3.3879
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-239.8330
-200.9493
-240.0657
-14.7731
-6.2418
-51.5151
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2026.37774820
Eh
Zero-point correction
0.630338
Eh
Thermal correction to Energy
0.668143
Eh
Thermal correction to Enthalpy
0.669087
Eh
Thermal correction to Gibbs Free Energy
0.561716
Eh
Sum of electronic and zero-point Energies
-2025.747410
Eh
Sum of electronic and thermal Energies
-2025.709605
Eh
Sum of electronic and thermal Enthalpies
-2025.708661
Eh
Sum of electronic and thermal Free Energies
-2025.816032
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-561.0216
26.1045
30.3199
32.1656
37.1079
43.3704
59.9562
62.5289
77.0251
81.0402
96.7334
102.1676
103.1202
106.1729
113.2702
118.6083
121.3003
143.1949
146.9332
152.2981
158.4065
170.1489
174.8231
181.9662
189.4127
195.0196
210.8423
216.8681
224.3939
229.7613
236.9888
244.2496
257.2027
273.0171
281.2979
286.2126
287.8984
290.5174
301.5597
315.3931
327.3346
338.6214
340.2869
354.9726
364.3721
369.2795
381.3541
390.2372
399.8268
411.5572
438.6513
465.3435
468.0597
474.3314
492.8923
498.4481
514.8679
526.4963
532.8659
540.1985
547.2139
576.0119
579.1785
591.3477
595.3216
597.6887
598.7749
601.2282
607.9097
657.5568
667.3960
689.0189
698.7330
720.2662
731.9285
764.4896
775.6939
785.1525
800.6705
815.1239
844.2070
850.5353
877.0717
897.3183
904.7465
906.5002
910.7795
914.3483
926.2707
934.5668
935.8754
945.9427
965.7481
979.1782
983.7347
985.8478
992.7352
993.5264
1005.7252
1008.8512
1015.4855
1029.7415
1046.0362
1053.5897
1055.6944
1056.4542
1061.5379
1070.1601
1080.7453
1081.4010
1082.4058
1086.0462
1086.3381
1088.8372
1089.7259
1089.8904
1099.6724
1102.6562
1145.5178
1159.0861
1184.5082
1202.7156
1204.9877
1209.0193
1238.0785
1241.3220
1262.8253
1277.3747
1285.9069
1295.9137
1298.9688
1302.4786
1310.1914
1310.7654
1314.7420
1325.5701
1342.5281
1346.3786
1355.7987
1367.2618
1370.5278
1372.9642
1374.0082
1398.4539
1413.2568
1420.9955
1427.0950
1441.7698
1444.1712
1446.4994
1449.1097
1449.6471
1451.9947
1453.9141
1454.6440
1476.3068
1476.9141
1481.2234
1498.2210
1498.6754
1500.0400
1503.3080
1504.1614
1506.1008
1506.8592
1508.2963
1508.4931
1508.7807
1515.1856
1527.8817
1529.3125
1530.0776
1532.8538
1534.5236
1541.1627
1547.8861
1555.7243
1557.4496
1572.2769
1669.1813
1669.5186
1670.0315
1697.0193
1699.4068
1700.2717
1705.8250
2623.5731
3016.3365
3051.5413
3063.1678
3063.9004
3064.1855
3066.3088
3067.4644
3070.3885
3106.2888
3121.0239
3127.7771
3128.7761
3130.2043
3130.9393
3132.2404
3133.2152
3133.4140
3152.5547
3153.0305
3154.6713
3156.0417
3158.3426
3158.9590
3164.7177
3171.2446
3177.3229
3195.0739
3196.7875
3197.7807
3200.7010
3202.6819
3206.4665
3239.3483
3264.8529
3271.1442
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6333
1.3020
-2.6673
3.3879
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-239.8329
-200.9493
-240.0658
-14.7731
-6.2418
-51.5152
Report data
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