GENERAL INFO
Title:
T1
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/10074
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Besora, Maria
Formula:
C35H17BF27N6O2Ag
Calculation type:
Geometry optimization TS
Method(s):
RB97D - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
UFF
Solvent
Heptane
Eps= 1.911300
Eps(inf)= 1.925989
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4686.80321249
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.8411
-4.0129
-0.0287
6.2881
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-403.4846
-400.3574
-422.6546
11.5302
-3.7027
-5.2259
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4686.80321249
Eh
Zero-point correction
0.506728
Eh
Thermal correction to Energy
0.576214
Eh
Thermal correction to Enthalpy
0.577158
Eh
Thermal correction to Gibbs Free Energy
0.394928
Eh
Sum of electronic and zero-point Energies
-4686.296485
Eh
Sum of electronic and thermal Energies
-4686.226998
Eh
Sum of electronic and thermal Enthalpies
-4686.226054
Eh
Sum of electronic and thermal Free Energies
-4686.408285
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-13.8671
9.9772
11.2242
13.1907
17.0071
18.6310
24.0253
28.7468
34.4949
40.1084
43.8105
45.0041
47.7559
47.8027
49.3921
54.5508
57.3874
60.0220
61.6816
64.7319
67.8434
69.4651
71.9984
77.9008
80.6602
82.8939
85.0466
87.3044
91.5172
102.9086
107.3338
111.7924
113.0056
113.8711
115.6551
117.6877
119.9412
129.4794
132.0351
142.3456
147.6333
148.4784
160.8900
162.6616
167.7936
174.6523
179.4506
180.3841
181.2264
202.7804
210.2285
217.8577
219.0269
223.5031
227.5593
232.0412
239.0655
248.3102
250.0278
253.8215
260.9287
265.7994
268.1966
271.2337
275.4953
282.5715
283.1300
283.3523
284.4875
286.8180
291.3859
294.3557
295.0210
297.6081
300.1295
313.9873
322.5511
323.7032
324.1780
344.3752
345.1397
347.3855
348.8862
349.6323
351.0229
358.7104
361.7676
370.8320
373.2593
375.0182
377.2900
383.1385
394.3179
397.2687
420.8579
425.1054
425.6253
428.9869
429.7770
440.0024
442.3776
444.7643
473.1925
474.1909
477.9045
488.5085
488.8450
491.0476
519.7747
520.2557
520.6431
550.7058
552.2531
553.3119
568.8748
571.0059
571.7374
571.9234
572.4228
580.5346
583.2230
583.8749
596.6080
602.5077
603.8826
606.3553
607.7098
623.0336
645.7528
648.4328
651.1108
672.9918
674.0655
677.4224
688.0942
689.0869
701.4672
711.4408
713.2176
731.9763
749.9657
758.0111
769.4725
777.2074
786.0081
799.5258
807.6611
809.3550
822.3994
830.5963
905.3698
907.2750
934.9319
937.7505
942.0631
945.2787
950.1628
952.0035
965.6452
969.6262
971.6577
976.0972
1001.0317
1036.3864
1039.2069
1040.3867
1068.0768
1071.9419
1074.2016
1095.9795
1104.5031
1107.9592
1115.5231
1120.1447
1121.4729
1126.0285
1142.6758
1150.7601
1154.6302
1158.9279
1161.9661
1163.6327
1165.0665
1167.1189
1169.6385
1184.8826
1188.2699
1191.5693
1194.5810
1201.4153
1207.1236
1210.0085
1234.0605
1239.4063
1245.3336
1260.8149
1262.8068
1264.6459
1270.2072
1275.9116
1277.2694
1281.7864
1323.7296
1327.5736
1361.1206
1362.4638
1364.3199
1376.1555
1378.8340
1379.2200
1381.4841
1385.0325
1390.1057
1392.1017
1394.3050
1403.2467
1404.9606
1413.2650
1446.2025
1466.9521
1469.7523
1471.0713
1472.4467
1472.8848
1476.6636
1477.9830
1481.5533
1483.4040
1485.5793
1488.7067
1492.7065
1496.3244
1498.9504
1501.1950
1534.9265
1537.9061
1540.2820
1591.8109
1592.1553
1593.1787
1639.8151
1644.5919
1645.0008
1646.5304
2722.7445
2925.2464
2940.7938
2951.2430
2958.8820
2985.5490
3008.3701
3022.7399
3028.8589
3031.5644
3039.1897
3065.3686
3068.9673
3072.2206
3074.2586
3101.3180
3131.0948
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.8411
-4.0129
-0.0287
6.2881
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-403.4848
-400.3579
-422.6549
11.5302
-3.7027
-5.2258
Report data
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