GENERAL INFO
Title:
/Rh/TS_Va_VII MM3-27-cisdistal_int-to-CHDprod-TSopt_maxstep5
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/27390
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:
-2905.20402067
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.5932
-5.9032
-4.9377
10.1340
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-267.6893
-272.0657
-265.3173
-8.7837
-10.3340
9.6527
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2905.20402067
Eh
Zero-point correction
0.386002
Eh
Thermal correction to Energy
0.428786
Eh
Thermal correction to Enthalpy
0.429730
Eh
Thermal correction to Gibbs Free Energy
0.303932
Eh
Sum of electronic and zero-point Energies
-2904.818018
Eh
Sum of electronic and thermal Energies
-2904.775235
Eh
Sum of electronic and thermal Enthalpies
-2904.774290
Eh
Sum of electronic and thermal Free Energies
-2904.900089
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-147.1431
12.6966
19.8262
21.6773
24.0254
26.3234
30.5288
32.8626
33.5515
36.3323
37.9076
42.2757
44.0363
62.9275
68.8387
80.7284
87.7587
90.7573
95.8001
114.6474
132.3461
144.4633
147.3298
152.0787
158.9038
160.9774
162.8063
163.8907
178.1764
183.3129
188.8654
195.5492
206.0159
213.2490
217.4816
238.5131
239.8480
243.9287
263.9350
265.4711
276.5646
287.9460
309.7090
313.5358
330.7780
332.4416
332.5717
345.5846
349.0657
350.7806
367.1250
378.2147
415.4475
418.2862
445.3371
496.3622
497.9341
502.8098
507.9325
510.7451
512.5492
513.7977
514.4301
514.8055
515.6915
523.5179
525.7263
527.0538
528.9204
531.8808
545.1683
596.7721
629.0806
629.6627
631.6194
636.2558
639.8218
699.7037
710.1983
713.5837
728.8150
729.0820
737.4309
741.5985
754.0741
773.2713
774.8748
777.4776
779.1995
779.9102
805.3562
841.9935
846.2292
859.3673
868.9409
869.4170
883.0874
887.2551
890.5516
899.6544
928.9146
935.5458
943.8578
976.5896
980.5473
993.1733
1003.3014
1004.6325
1008.0223
1012.4553
1035.6353
1056.0795
1102.7743
1113.6333
1145.7759
1172.4586
1176.5533
1179.0432
1180.5977
1182.3855
1187.9423
1190.2394
1199.3755
1202.4662
1204.3507
1210.4652
1212.0546
1214.5707
1230.1799
1234.8267
1235.9704
1239.3592
1250.6439
1259.9012
1295.6732
1306.0538
1318.2426
1334.0018
1358.3618
1366.8672
1379.0211
1382.2753
1413.9227
1445.1250
1472.7921
1483.9614
1486.5035
1487.8174
1488.8243
1490.6163
1498.1222
1508.5820
1534.6881
1547.6220
1604.1440
1630.1687
1639.2497
1639.9524
1652.2031
1669.6173
1718.3889
3011.3408
3084.7893
3093.8671
3126.3957
3141.5006
3153.1597
3162.1070
3180.2650
3183.2838
3184.3187
3193.7981
3199.9562
3204.8432
3210.2943
3211.1894
3279.5866
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.5932
-5.9032
-4.9377
10.1340
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-267.6893
-272.0658
-265.3173
-8.7837
-10.3340
9.6527
Report data
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