GENERAL INFO
Title:
/Rh/TS_Vb_VIb MM3-29-transdistal_int-to-transcyclopropane-TSopt
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/27379
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:
-2905.21188828
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.1468
8.1640
-5.5382
10.0961
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-276.4966
-255.8464
-272.3208
6.0458
-9.6254
-18.5356
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2905.21188828
Eh
Zero-point correction
0.385048
Eh
Thermal correction to Energy
0.428310
Eh
Thermal correction to Enthalpy
0.429254
Eh
Thermal correction to Gibbs Free Energy
0.303234
Eh
Sum of electronic and zero-point Energies
-2904.826841
Eh
Sum of electronic and thermal Energies
-2904.783579
Eh
Sum of electronic and thermal Enthalpies
-2904.782634
Eh
Sum of electronic and thermal Free Energies
-2904.908654
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-111.6613
12.8893
23.6194
25.2079
26.0906
29.2179
31.3061
32.7003
38.1770
42.0260
45.9901
49.7604
55.1334
62.9554
65.2981
79.2308
82.3064
88.3354
92.5875
107.5917
120.0550
135.7304
143.4458
148.6381
151.1368
155.8311
159.7099
166.0280
168.5289
175.5495
180.5609
185.6542
190.6853
194.3109
204.0152
233.2197
237.3047
243.4762
252.3206
259.4449
261.8236
268.5482
276.2141
297.7309
308.0295
328.0831
331.2516
339.3987
348.8488
350.7151
365.5866
370.8978
377.4134
416.1194
432.2325
475.4294
489.9889
495.2556
496.4772
506.7390
510.7026
511.7834
513.3360
513.7631
514.2189
520.5193
522.5016
524.4770
526.3316
530.7761
542.8643
575.4236
627.7631
628.5458
631.4712
635.2347
638.7722
673.1868
687.5971
704.5237
728.5929
728.7147
737.2567
741.3874
758.7957
764.1915
774.0548
778.1369
778.9975
780.3876
834.8784
848.6491
850.2437
859.9512
867.3644
868.0757
868.4294
881.7002
888.4057
906.4580
926.3093
940.6741
965.3531
970.8526
974.1271
991.0347
996.2311
1003.2533
1006.8332
1011.0135
1053.5868
1062.0949
1091.1406
1107.0028
1119.3290
1170.6382
1171.8819
1172.9995
1178.4023
1179.7860
1183.8521
1185.2627
1200.8454
1201.2426
1202.9737
1206.6566
1212.8794
1215.0106
1232.2459
1236.3159
1238.2304
1239.6610
1243.1436
1258.4436
1276.4295
1319.3532
1343.7749
1353.6537
1365.7795
1369.3289
1379.0700
1387.8638
1415.9185
1444.9081
1447.1481
1476.7008
1483.9379
1484.8942
1486.6838
1486.8099
1489.6960
1501.5243
1535.1437
1615.0140
1621.7139
1637.4182
1639.9341
1649.0757
1667.2346
1671.2405
1717.2628
3028.5093
3055.7751
3084.0391
3129.5387
3155.6175
3172.9265
3173.5945
3175.1330
3184.5568
3187.2190
3189.9170
3193.0329
3205.6369
3206.2791
3218.4846
3227.9659
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.1468
8.1640
-5.5382
10.0961
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-276.4965
-255.8463
-272.3207
6.0459
-9.6254
-18.5356
Report data
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