GENERAL INFO
Title:
/Rh/TS_Va_VIa MM3-26-cisdistal_int-to-ciscyclopropane-TSopt
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/27389
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Armengol i Relats, Helena
Formula:
C23H16F12O8Rh2
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:
-2905.20487770
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.5409
6.3567
4.8657
8.3987
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-281.7426
-264.2040
-262.8545
5.3940
4.1386
11.7718
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2905.20487770
Eh
Zero-point correction
0.385281
Eh
Thermal correction to Energy
0.428647
Eh
Thermal correction to Enthalpy
0.429591
Eh
Thermal correction to Gibbs Free Energy
0.302567
Eh
Sum of electronic and zero-point Energies
-2904.819597
Eh
Sum of electronic and thermal Energies
-2904.776231
Eh
Sum of electronic and thermal Enthalpies
-2904.775287
Eh
Sum of electronic and thermal Free Energies
-2904.902311
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-211.0254
15.6010
19.5151
21.5480
26.4921
28.2503
29.3561
29.9066
34.5536
36.9431
37.8074
52.3670
57.5247
59.1467
63.7793
71.4524
78.4526
84.3067
87.5730
98.6354
122.1752
131.5267
138.8395
145.6518
149.3986
154.6634
158.9013
161.2535
168.1531
176.0048
181.6724
183.7119
188.3431
200.3807
205.3310
223.6850
236.9833
241.6596
243.5793
262.6502
264.9233
274.2986
290.8954
307.0866
310.2457
323.6359
331.7220
331.9570
348.6927
351.1374
358.1666
370.7412
381.2346
416.6587
426.6217
493.4116
496.4178
497.9194
508.8535
509.3317
510.6491
513.1388
514.0091
514.5606
515.2532
521.4562
523.4368
526.1222
527.3559
532.2388
545.7579
586.3392
626.6559
628.3128
631.7763
635.4694
638.5944
684.1131
706.0876
708.7715
728.6954
729.6114
731.2728
738.0786
742.4135
765.0239
771.8015
776.6498
777.5194
778.5403
816.3995
835.8765
857.2423
861.2220
868.3817
870.6117
871.2879
874.6180
884.6804
891.3135
904.2904
930.9817
962.6125
971.4725
978.1648
981.2446
997.5958
1002.5961
1009.2818
1013.6188
1036.5667
1053.7692
1103.7165
1110.6147
1138.3203
1178.0498
1179.5787
1180.7124
1182.3558
1183.2219
1185.3342
1200.0066
1200.7548
1201.0323
1205.0989
1208.4831
1213.5073
1221.1004
1222.7186
1233.4546
1236.6519
1239.0608
1252.3091
1265.1378
1295.1104
1320.5469
1344.2803
1355.8164
1362.4696
1363.7328
1375.6000
1392.7150
1437.9708
1441.5843
1468.0031
1473.8543
1484.8559
1486.8846
1486.9735
1488.9483
1491.3205
1497.7209
1533.9814
1621.2481
1632.3754
1636.4352
1636.8008
1649.7405
1667.0972
1676.4795
1715.9295
3025.8091
3056.2246
3073.0855
3146.7392
3154.3963
3159.2869
3175.3264
3179.3029
3179.5226
3185.0284
3195.2673
3199.7679
3201.3286
3208.8434
3222.8433
3271.0791
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.5409
6.3567
4.8657
8.3987
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-281.7426
-264.2040
-262.8545
5.3940
4.1386
11.7718
Report data
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