GENERAL INFO
Title:
TSVII_VIII
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/23126
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:
-3060.28845798
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.7115
16.2690
-1.2814
16.9860
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-298.2176
-262.1743
-301.1900
22.2890
-2.2305
8.0592
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3060.28845798
Eh
Zero-point correction
0.470541
Eh
Thermal correction to Energy
0.517992
Eh
Thermal correction to Enthalpy
0.518936
Eh
Thermal correction to Gibbs Free Energy
0.383910
Eh
Sum of electronic and zero-point Energies
-3059.817917
Eh
Sum of electronic and thermal Energies
-3059.770466
Eh
Sum of electronic and thermal Enthalpies
-3059.769522
Eh
Sum of electronic and thermal Free Energies
-3059.904548
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-92.6771
13.1491
22.1263
23.5214
26.9601
28.3287
30.7364
30.8331
31.9974
37.7373
39.5165
42.1507
49.4893
55.6841
63.9617
73.9701
79.2408
83.0478
87.5766
93.3422
99.3092
113.5618
127.7618
140.0686
141.2350
142.8964
148.3689
151.0517
153.4070
155.3074
164.5806
165.9424
168.1151
172.6450
182.7815
190.4506
208.3968
222.2894
229.1532
234.5448
235.8622
245.6670
254.2307
261.0864
264.0676
276.5586
278.9434
280.1736
302.6231
310.2216
319.0051
328.3638
331.6468
344.9066
349.2682
361.5444
366.8541
370.6907
376.4185
404.1757
418.8778
454.3780
458.3379
487.5886
490.2562
500.9693
504.2562
507.6162
509.3022
511.0292
512.4109
513.3517
515.5587
517.7393
518.3787
520.4043
523.8560
525.0586
594.3938
607.2864
625.0493
626.4060
630.5766
631.9492
633.8107
671.7102
709.4041
725.6655
726.8272
733.7242
737.8027
753.5414
766.5424
772.2095
776.2844
777.6969
778.8128
794.5564
849.5143
854.6268
858.4507
862.1951
863.3954
864.8023
875.0399
876.1484
882.6396
887.3217
915.2370
930.2515
948.2626
953.2143
964.9916
979.6698
988.2621
999.3052
1007.3257
1011.7476
1040.3525
1048.0221
1056.4194
1074.6011
1093.8712
1110.1170
1115.3026
1157.0027
1158.9236
1163.3783
1165.0299
1170.2166
1174.4521
1177.9762
1182.2177
1185.6838
1195.2633
1199.5586
1200.4707
1203.5599
1211.2202
1212.2199
1226.8125
1232.1361
1234.3833
1237.7852
1244.0651
1250.7807
1262.4298
1292.2021
1308.0097
1326.7690
1342.2019
1353.4482
1357.9268
1367.7656
1372.6666
1382.3088
1394.3165
1396.8955
1405.8513
1426.3380
1461.6162
1473.3472
1473.9969
1474.9182
1477.2423
1478.6948
1480.9842
1483.4332
1486.3921
1489.4415
1493.2509
1494.7191
1508.0583
1535.7755
1621.5945
1627.5988
1648.3007
1649.4868
1655.2569
1674.8246
1675.5933
1727.3557
3025.9934
3029.0956
3051.5062
3056.9605
3059.4332
3079.3407
3081.1587
3090.4907
3093.3628
3095.5444
3107.9794
3126.4776
3165.2547
3175.7159
3178.4726
3184.2768
3194.1102
3194.4864
3199.9047
3206.1056
3207.9079
3213.4481
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.7115
16.2690
-1.2814
16.9859
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-298.2177
-262.1743
-301.1900
22.2890
-2.2306
8.0591
Report data
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