GENERAL INFO
Title:
TSXII_XVI
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/23032
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
García, Cristina
Formula:
C25H22F12O9Rh2
Calculation type:
Geometry optimization TS
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 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
DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3060.27316262
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.6835
8.7616
-1.8359
11.7972
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-291.5887
-258.5468
-296.9297
-2.7838
-1.3713
-6.6740
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3060.27316262
Eh
Zero-point correction
0.468961
Eh
Thermal correction to Energy
0.516655
Eh
Thermal correction to Enthalpy
0.517600
Eh
Thermal correction to Gibbs Free Energy
0.382527
Eh
Sum of electronic and zero-point Energies
-3059.804201
Eh
Sum of electronic and thermal Energies
-3059.756507
Eh
Sum of electronic and thermal Enthalpies
-3059.755563
Eh
Sum of electronic and thermal Free Energies
-3059.890635
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-308.3827
12.0578
19.5651
21.2665
25.9816
28.2798
28.6466
30.4651
33.7974
48.1579
53.4415
54.0338
56.9805
64.7070
67.2858
71.3659
76.2594
86.4794
88.9749
90.9997
92.6578
104.4627
123.4060
126.9441
143.0995
149.7796
151.9013
152.9702
158.0054
160.2020
164.1019
165.3126
182.0451
184.4693
185.5235
196.4912
203.8961
209.0269
218.8524
232.7063
239.4466
243.0641
246.2018
252.3378
266.0681
276.7135
278.8207
286.6849
289.2246
306.5965
311.0488
327.0124
333.0803
333.5688
337.7426
349.2904
350.6332
365.9627
377.9270
386.9629
416.4088
421.0898
436.8705
448.7807
485.4024
494.9690
498.4362
504.5622
508.6789
511.2357
512.7319
513.9734
514.8441
515.5529
521.7303
522.7377
524.2970
525.9775
531.6681
565.5898
625.4192
627.5863
629.6264
632.0572
634.2177
638.3495
665.5204
702.3661
728.8909
729.3761
737.7896
742.5767
767.0773
772.6962
778.1086
780.0172
782.3043
783.2790
804.6903
846.1355
854.4281
860.5032
867.3714
867.5711
868.2036
877.5115
881.3646
889.3191
901.4031
904.1000
936.5834
948.0048
980.7967
987.1852
1000.7935
1010.9663
1019.6839
1030.5705
1043.0341
1056.3583
1077.0806
1092.2401
1103.1021
1116.9420
1135.1422
1139.7870
1179.5203
1180.4564
1182.2624
1182.9538
1183.5423
1184.7202
1187.0010
1194.1419
1200.5955
1201.1478
1205.6325
1211.3275
1212.9600
1216.6085
1219.9561
1222.6602
1234.6768
1237.3482
1242.8147
1249.6611
1268.9503
1277.6244
1291.0196
1313.2202
1333.3587
1334.0261
1342.6441
1355.1365
1364.2151
1366.3558
1383.7848
1389.0437
1394.4835
1450.9900
1470.8223
1473.3947
1480.2343
1482.3116
1483.3539
1484.0143
1485.7857
1485.9302
1487.7083
1489.4182
1490.9097
1495.5108
1504.9536
1534.4125
1550.4218
1622.7021
1637.5015
1639.9065
1643.5792
1659.1454
1669.0099
1718.2343
2989.5460
3020.4782
3026.0973
3028.8251
3045.0445
3048.3681
3054.6415
3074.6185
3080.7358
3091.5035
3097.3027
3106.1590
3122.3348
3170.1881
3176.7895
3186.6566
3193.7152
3202.6750
3211.7895
3215.1694
3229.9422
3236.8779
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.6835
8.7616
-1.8359
11.7972
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-291.5888
-258.5467
-296.9298
-2.7838
-1.3712
-6.6740
Report data
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