GENERAL INFO
Title:
11-TSSec-OxyA
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/95564
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Sciortino, Giuseppe
Formula:
C22H15BBr3F18N6O2Ag
Calculation type:
Single point Structure
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
n-Hexane
Eps= 1.881900
Eps(inf)= 1.890350
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3333.73463584
Eh
Zero-point correction
0.397029
Eh
Thermal correction to Energy
0.451576
Eh
Thermal correction to Enthalpy
0.452520
Eh
Thermal correction to Gibbs Free Energy
0.298141
Eh
Sum of electronic and zero-point Energies
-3333.337607
Eh
Sum of electronic and thermal Energies
-3333.283060
Eh
Sum of electronic and thermal Enthalpies
-3333.282116
Eh
Sum of electronic and thermal Free Energies
-3333.436495
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-90.5045
10.1930
13.2533
17.4126
20.8857
25.2944
28.4035
35.6433
36.1540
40.2462
45.9802
46.5941
50.2483
51.8422
55.1926
59.2388
59.5703
63.6282
64.8055
68.4173
75.6497
81.4996
89.5238
92.5028
94.0792
95.4932
98.2088
102.5072
103.0962
110.5990
114.9503
117.6753
123.5682
123.6075
132.8263
134.3935
140.0331
144.5928
148.1066
151.2158
152.8000
167.1213
175.2718
182.6678
185.5019
185.5838
224.8027
232.2143
244.9697
252.3767
253.6563
256.0435
263.1282
267.9518
270.2192
279.1518
282.8283
288.7090
298.7513
300.5524
304.7598
305.2531
341.2143
373.4621
375.1744
381.8303
382.2829
388.9581
413.6916
429.5239
436.5675
437.2155
439.7687
456.8183
459.3486
476.7738
478.5914
486.6846
500.0798
502.1773
513.4163
540.0886
541.2171
541.8163
566.3066
567.7800
573.3011
591.1247
591.3935
598.8831
630.2143
650.8745
651.3450
652.6476
673.5849
721.5490
725.0444
731.8087
732.5290
734.0638
735.0296
738.3242
739.3627
740.7957
753.5390
755.2597
756.7715
768.5258
785.6149
808.9086
813.4867
833.3804
840.0268
861.7348
885.2906
916.0031
945.0928
989.1329
1023.7657
1024.5211
1028.2246
1034.7718
1057.5142
1060.5929
1062.6924
1068.4112
1109.3487
1141.0092
1150.4769
1164.6210
1170.4921
1171.9764
1178.7982
1180.4887
1181.2674
1185.2866
1186.8399
1188.0380
1189.2396
1194.0145
1200.2792
1205.4408
1206.6504
1214.1448
1221.2329
1226.0081
1227.0900
1242.3644
1256.6118
1259.6326
1265.9044
1273.2723
1305.0095
1310.0979
1314.8735
1327.7720
1334.5556
1358.9798
1396.4561
1398.9237
1412.0422
1418.7520
1420.5606
1430.5126
1440.3182
1446.4331
1491.6349
1493.6210
1496.0546
1499.3227
1500.5226
1505.8739
1511.0121
1516.0439
1517.0562
1518.5987
1520.3633
1521.3077
1525.7440
1557.9304
1568.3126
1572.0603
1747.6227
2761.2964
2803.0466
3039.8030
3047.5627
3062.5472
3085.4143
3087.0065
3102.4034
3112.5189
3126.3188
3133.3345
3137.1699
3144.3957
3146.4504
3160.0658
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0245
-4.7310
-0.9110
4.9257
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-324.4221
-329.9236
-354.3775
-18.7223
6.8790
-33.0460
Report data
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