GENERAL INFO
Title:
/Racemization/TS_H/Alk_FC Alk_FC
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/8377
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 Minimum
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:
-2026.92052705
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.5721
1.0991
14.6499
16.5276
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-260.3538
-204.2235
-329.1452
-63.6364
50.0685
145.0567
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2026.92052706
Eh
Zero-point correction
0.627832
Eh
Thermal correction to Energy
0.666247
Eh
Thermal correction to Enthalpy
0.667191
Eh
Thermal correction to Gibbs Free Energy
0.556482
Eh
Sum of electronic and zero-point Energies
-2026.292695
Eh
Sum of electronic and thermal Energies
-2026.254280
Eh
Sum of electronic and thermal Enthalpies
-2026.253336
Eh
Sum of electronic and thermal Free Energies
-2026.364045
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.5727
25.1090
29.4205
35.5257
37.9315
44.0228
53.0068
56.9515
60.5334
68.0753
78.1201
89.2607
92.2396
95.9431
119.4881
132.7933
138.2665
153.8579
161.1302
164.0468
170.7525
174.7492
175.7504
186.7859
189.3987
195.7850
199.9606
209.1021
222.5243
225.6136
234.4875
235.6474
260.3936
275.2839
277.7449
282.8530
288.7760
298.4730
308.5044
326.2095
344.4415
354.0702
363.3550
371.5846
379.0928
399.9247
414.2920
425.8414
430.2008
441.6205
463.1900
471.7727
486.0789
507.0379
520.7994
523.8145
525.4576
531.7380
543.9762
548.2807
567.1408
571.6254
580.4070
592.1448
594.6446
595.3158
596.2685
609.8307
636.7144
662.7188
671.5308
678.4131
710.4770
714.3804
742.9319
769.2553
780.5761
785.0284
792.0988
806.8260
815.0171
869.7929
875.9043
883.7647
884.5573
897.1199
899.4058
906.5136
928.1055
930.4665
938.7009
946.4288
959.7337
963.4953
964.9968
975.3537
984.9043
985.5161
988.5424
1011.3666
1012.9228
1034.5026
1039.3037
1040.5202
1051.4881
1059.3368
1061.9744
1064.4810
1065.6102
1066.1098
1066.5294
1069.9292
1073.9474
1075.0632
1077.6473
1082.2301
1113.3932
1123.6453
1132.7636
1165.4995
1174.9080
1189.1570
1190.5108
1191.8457
1213.4071
1250.0192
1256.4371
1259.5578
1266.3608
1274.1389
1286.6565
1288.3995
1297.9415
1307.3846
1310.7345
1315.2502
1326.0343
1334.5413
1341.4341
1350.8027
1354.6109
1362.6733
1367.0385
1371.7624
1390.0193
1404.0765
1405.7759
1407.9187
1410.3362
1413.9794
1415.8116
1418.9390
1422.8548
1426.0475
1429.0286
1436.6175
1451.9338
1453.7360
1455.7831
1464.7413
1468.7136
1470.0082
1472.9004
1475.2348
1476.6752
1478.8163
1479.7402
1482.1473
1490.4604
1491.3938
1497.2730
1498.5780
1506.0605
1508.9778
1512.8744
1532.7227
1533.5534
1539.5303
1545.4940
1653.6184
1654.3933
1684.5499
1685.0941
1687.1290
1704.2949
1899.3912
2998.8618
3040.5951
3040.6831
3041.2204
3041.3433
3046.2667
3047.5659
3051.4416
3051.5149
3053.6489
3064.9584
3101.5256
3101.9091
3102.2712
3103.0576
3107.1620
3108.6883
3111.4292
3114.9361
3116.0837
3123.0020
3125.2308
3127.5223
3132.0910
3133.7894
3141.6000
3153.8098
3157.8131
3171.3747
3171.7003
3177.2323
3179.1502
3189.3785
3190.7504
3192.5564
3672.8341
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.5721
1.0991
14.6499
16.5276
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-260.3539
-204.2237
-329.1454
-63.6364
50.0685
145.0567
Report data
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