GENERAL INFO
Title:
/Rh/TScis_IV_Va MM3-15-cisRhciclohexadiene_cyclopropanation-DISTAL-TSopt
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/27388
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:
-2905.18666984
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
9.3673
-6.4907
-6.0036
12.8809
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-257.8281
-275.7642
-263.7806
-6.0347
-11.1494
9.1390
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2905.18666984
Eh
Zero-point correction
0.383972
Eh
Thermal correction to Energy
0.427552
Eh
Thermal correction to Enthalpy
0.428496
Eh
Thermal correction to Gibbs Free Energy
0.302089
Eh
Sum of electronic and zero-point Energies
-2904.802698
Eh
Sum of electronic and thermal Energies
-2904.759118
Eh
Sum of electronic and thermal Enthalpies
-2904.758173
Eh
Sum of electronic and thermal Free Energies
-2904.884581
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-201.5614
19.2985
21.4750
24.9486
27.8963
29.1848
31.1226
32.4936
36.1002
37.0193
46.6766
51.4917
57.2242
63.6706
68.9070
78.9249
84.0569
87.2137
95.4464
106.0447
116.0019
126.6964
142.4758
145.0985
151.0489
154.6420
157.6209
159.8888
163.1337
166.7834
173.7171
180.6929
191.5790
195.7785
208.6347
231.1802
237.6681
239.9048
246.1366
259.2861
265.1605
271.4760
278.2964
279.7271
310.5067
326.1137
330.6692
332.8889
345.7283
348.8234
364.2048
368.3024
370.2710
385.2099
415.5992
444.5761
490.1816
493.7040
502.2456
504.3679
508.2836
508.4235
509.6938
512.3680
513.6522
513.8007
519.9012
521.8448
523.3666
528.7359
531.6815
552.4546
583.2525
627.9847
629.1487
629.8462
634.5455
637.6368
666.0209
698.9458
705.2678
728.3173
728.5438
736.0710
740.1141
772.9659
775.8766
777.1695
778.2898
779.5667
783.5653
848.8209
859.8391
863.2615
865.3004
867.0539
876.2035
880.3858
885.4129
892.5173
922.4993
947.3877
984.7664
987.8791
992.3097
1000.5213
1010.4035
1012.3643
1017.0482
1029.4095
1040.0916
1053.8159
1058.4924
1094.0458
1102.9870
1118.6311
1165.6961
1174.4991
1176.0023
1179.0805
1185.0221
1188.6349
1189.2320
1196.3550
1200.9852
1202.7384
1209.9884
1212.1791
1213.1266
1233.7595
1234.7867
1237.8947
1240.6323
1244.9613
1270.9184
1273.4505
1327.6879
1348.5786
1362.9820
1369.7225
1369.8431
1383.7198
1416.3074
1458.2812
1464.5519
1477.2266
1478.4400
1481.0207
1481.9081
1485.4244
1487.5603
1536.5745
1558.3709
1618.4037
1641.1038
1646.4889
1647.5651
1654.3884
1657.8471
1674.7279
1724.5489
3008.6854
3056.1585
3084.2588
3123.3221
3142.6844
3166.3338
3182.0112
3186.0047
3191.3468
3197.1767
3199.7628
3208.0955
3210.5552
3214.9103
3220.9610
3224.8584
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
9.3674
-6.4907
-6.0036
12.8810
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-257.8281
-275.7642
-263.7806
-6.0347
-11.1493
9.1390
Report data
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