GENERAL INFO
Title:
/Pathway_c4c5_cat TS5_SL
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/36231
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Garay Ruiz, Diego
Formula:
C38H42AlBrNO6
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:
-1 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Toluene
Eps= 2.374100
Eps(inf)= 2.238315
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4796.27035124
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.4918
-0.8281
-2.2390
5.0868
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-330.7745
-342.4322
-302.9253
13.3662
11.9244
-17.6241
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4796.27035124
Eh
Zero-point correction
0.728962
Eh
Thermal correction to Energy
0.772403
Eh
Thermal correction to Enthalpy
0.773347
Eh
Thermal correction to Gibbs Free Energy
0.654000
Eh
Sum of electronic and zero-point Energies
-4795.541389
Eh
Sum of electronic and thermal Energies
-4795.497948
Eh
Sum of electronic and thermal Enthalpies
-4795.497004
Eh
Sum of electronic and thermal Free Energies
-4795.616351
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-1042.5744
8.3743
27.7239
33.2166
42.2154
46.4629
48.8912
57.5525
68.0711
72.6326
77.9904
81.6648
87.6939
99.4158
102.4302
105.4363
121.5924
124.2514
128.8063
129.1614
145.9819
151.0522
155.3267
163.3273
181.0708
182.9932
188.1364
189.9105
196.1048
201.7980
212.1394
217.1086
225.8814
234.1824
244.4165
249.7986
261.2173
273.3889
278.0579
285.0240
288.2249
298.9715
304.2796
308.5118
322.2984
332.5113
340.9894
349.5880
354.4906
359.1428
373.8122
378.6238
382.3505
390.4473
403.4822
420.8747
422.4278
431.9206
446.7124
452.4640
467.1726
469.1651
486.9757
490.1771
512.3118
514.7463
522.4545
525.0948
531.2097
541.8709
545.9656
549.9628
563.8081
573.6237
581.9631
590.0534
593.5525
600.0319
602.0952
624.9844
635.2059
637.3544
648.7484
667.8368
675.9480
686.6539
709.6362
715.7044
732.1125
733.3132
775.4055
785.7878
795.8566
804.6759
808.5428
835.6261
853.2275
876.4045
887.0875
888.4044
892.2963
900.2327
903.2071
905.0128
916.4931
924.6605
926.2715
933.5337
957.7504
960.4045
963.2142
978.1081
979.7010
985.8944
986.6846
992.6061
1007.9056
1010.5220
1015.3243
1021.8819
1030.3982
1035.8826
1040.1581
1040.2961
1042.4170
1049.8066
1055.0329
1056.3800
1058.6773
1065.7267
1067.8986
1069.5977
1070.0267
1070.6043
1072.2597
1072.6280
1074.5031
1076.6716
1089.2192
1111.7089
1126.3372
1131.5748
1149.0250
1167.5572
1177.5736
1180.2274
1190.0967
1192.6985
1194.0639
1196.0596
1216.9468
1221.4401
1237.9777
1255.3790
1262.3663
1273.9474
1276.9682
1288.3967
1292.1432
1296.7387
1311.2337
1312.8013
1315.7636
1321.8576
1330.3686
1331.8580
1335.8608
1342.1168
1352.3477
1356.9544
1368.9906
1371.5479
1376.3492
1382.8821
1386.7067
1394.2867
1405.1820
1406.9335
1416.9193
1419.3207
1420.2504
1424.3901
1425.1260
1427.1139
1445.4286
1446.9864
1464.2037
1466.0811
1466.5789
1471.7746
1475.8217
1476.1811
1483.1143
1483.8944
1486.7013
1488.6694
1489.7336
1490.1143
1490.7919
1493.2337
1493.4927
1496.4106
1504.0115
1514.5836
1515.9422
1517.6560
1524.7971
1535.5387
1544.4878
1546.1651
1556.7561
1639.1318
1645.5625
1656.2404
1670.7617
1680.7204
1686.9252
1688.6379
1692.0194
2041.2626
2995.6287
3011.8485
3014.4445
3020.1503
3028.3122
3029.7591
3031.2668
3034.2760
3040.2244
3042.8010
3045.7590
3059.6594
3086.1588
3087.5566
3088.1506
3094.7635
3101.5471
3105.6643
3111.9431
3113.8710
3115.9632
3116.5462
3117.9059
3119.2812
3119.9894
3123.5140
3129.0370
3141.6840
3147.1031
3152.6094
3155.5677
3159.8269
3160.7165
3161.8085
3170.6314
3173.6188
3181.1130
3190.3395
3203.1649
3219.9636
3223.1708
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.4918
-0.8281
-2.2390
5.0868
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-330.7746
-342.4322
-302.9253
13.3662
11.9244
-17.6241
Report data
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