GENERAL INFO
Title:
/Mechanisms/OH_Insertion/Bimetallic/TS_FC_H/1_Al 1_Al
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/7828
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:
-2026.91304862
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.2512
7.8237
7.9919
12.8125
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-204.4470
-64.2776
-291.3228
73.9439
-6.1043
55.4527
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2026.91304862
Eh
Zero-point correction
0.623997
Eh
Thermal correction to Energy
0.661679
Eh
Thermal correction to Enthalpy
0.662623
Eh
Thermal correction to Gibbs Free Energy
0.554302
Eh
Sum of electronic and zero-point Energies
-2026.289051
Eh
Sum of electronic and thermal Energies
-2026.251370
Eh
Sum of electronic and thermal Enthalpies
-2026.250426
Eh
Sum of electronic and thermal Free Energies
-2026.358747
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-994.1189
20.5493
25.5222
31.4871
34.9156
38.0994
45.7233
50.1684
65.9018
68.8670
76.1924
77.9122
90.1409
115.0073
128.9778
144.9342
146.6243
151.8022
155.2721
160.4789
164.3280
174.1301
176.5194
185.2364
191.2781
197.0282
202.5519
206.7584
222.5149
226.9297
230.5933
240.4976
249.8305
275.1490
277.4916
282.5009
283.6401
302.0972
306.1289
313.8360
327.2669
349.5034
357.8987
367.3290
372.9264
382.1709
398.9315
418.5336
426.6342
431.1413
445.9813
468.5285
474.3454
499.7123
522.8982
524.8242
527.8066
532.2981
543.6307
544.4062
552.2006
570.3163
581.3859
591.6042
594.7985
596.2722
597.0237
617.4932
638.5703
656.9262
673.9505
690.1235
711.5266
716.8364
740.2154
769.6596
782.1096
787.3838
793.3599
808.1664
872.4404
872.7551
877.7886
884.0621
887.6418
893.9432
898.4699
908.9974
923.7516
927.4172
941.8230
943.6639
961.8021
964.8374
969.7030
977.4307
985.5086
989.0100
989.6621
1009.6816
1010.9951
1033.8913
1038.4582
1043.3575
1052.0414
1064.2216
1066.1676
1066.5588
1067.4996
1068.5239
1070.1975
1071.5453
1076.6401
1077.7304
1078.7094
1086.1712
1112.5766
1117.8185
1126.1548
1141.1086
1168.5532
1191.1160
1193.8199
1195.7288
1204.3705
1205.9574
1255.2374
1258.4223
1260.6906
1279.8861
1288.8007
1291.8959
1298.5125
1301.7156
1307.2938
1312.5574
1314.7528
1332.6337
1336.4291
1339.1325
1342.1259
1358.0441
1359.8770
1364.4402
1394.0832
1402.1381
1404.7879
1410.0873
1412.4677
1413.2551
1417.3077
1420.9872
1424.1964
1427.4656
1432.5934
1446.7042
1454.7323
1455.3984
1456.4069
1467.0152
1469.6828
1475.4349
1476.0151
1478.6338
1479.1721
1479.8802
1481.9956
1482.8835
1484.3371
1486.8283
1497.7588
1502.6116
1507.3347
1508.5629
1509.2178
1510.4044
1534.4858
1538.6692
1545.7904
1652.7473
1656.8357
1681.2242
1683.8155
1686.6942
1687.8390
1902.9440
2117.9273
3036.7714
3040.2180
3041.5710
3043.1886
3045.4679
3047.9483
3048.0536
3056.1146
3059.0873
3062.3543
3092.0327
3101.9012
3104.2190
3105.2522
3108.8452
3109.0116
3110.4364
3110.9525
3111.9593
3114.8107
3120.6620
3127.1045
3130.2260
3133.9771
3134.9788
3135.3021
3147.4016
3154.2453
3166.1080
3173.8893
3177.7405
3180.0483
3186.5928
3188.6267
3199.6640
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.2512
7.8237
7.9919
12.8125
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-204.4470
-64.2775
-291.3227
73.9439
-6.1043
55.4527
Report data
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