GENERAL INFO
Title:
9b
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/2319
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Kuniyil, Rositha
Formula:
C 28 H 45 Cs 2 F 1 N 4 O 7 Si 1
Calculation type:
Geometry optimization Minimum
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
SMD-Coulomb.
Solvent
n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2268.14644434
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.4331
-19.7576
15.3322
25.5922
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-381.6591
-377.8965
-334.6358
91.8955
-78.7439
8.2709
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2268.14644434
Eh
Zero-point correction
0.701082
Eh
Thermal correction to Energy
0.754739
Eh
Thermal correction to Enthalpy
0.755683
Eh
Thermal correction to Gibbs Free Energy
0.612924
Eh
Sum of electronic and zero-point Energies
-2267.445362
Eh
Sum of electronic and thermal Energies
-2267.391706
Eh
Sum of electronic and thermal Enthalpies
-2267.390762
Eh
Sum of electronic and thermal Free Energies
-2267.533520
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.6133
27.0611
30.4794
31.7963
44.5352
46.9019
49.5721
54.6186
55.9437
61.4405
64.2792
69.3842
73.4806
76.8773
78.8918
83.5596
86.2305
89.7063
96.4645
99.5420
106.8526
111.3570
118.4381
120.6293
122.0316
127.6201
130.3042
132.2999
141.1816
147.8918
148.8229
157.2941
165.7717
166.7161
170.7150
173.0823
173.9316
180.9267
189.5262
189.7899
199.9889
205.8571
218.0852
221.7930
225.6940
228.5818
230.9898
233.0694
236.6107
244.4344
247.3897
257.2863
259.7087
264.8278
265.6584
271.7731
279.0959
283.0058
284.9509
285.4745
302.1264
314.6195
316.0447
318.5266
343.4495
355.2198
356.5321
359.6478
363.2465
370.9686
373.0820
378.3687
391.1973
403.9123
422.7208
440.7753
442.6838
446.0506
452.1538
461.6612
464.2691
488.4164
489.7029
615.2911
616.1312
616.2784
625.7091
648.4996
649.1143
651.6950
652.8847
684.0328
688.5779
692.8693
697.8679
708.9298
719.1989
725.2255
734.6224
748.5769
771.6468
796.2897
831.1082
842.7363
845.6318
845.8996
846.4806
848.5615
853.3892
855.2287
857.0574
875.2923
915.2128
935.1122
966.9476
968.1457
970.1711
972.7486
981.0559
982.6611
982.8909
984.4647
1009.3144
1011.8927
1020.3258
1020.4808
1064.1041
1067.4759
1067.8961
1074.9090
1077.0829
1080.9584
1094.2558
1100.3823
1100.8929
1101.4798
1105.4717
1107.3836
1120.3578
1122.6778
1124.4575
1129.3165
1129.7666
1137.9004
1148.9868
1154.6959
1161.5555
1165.0362
1167.9210
1171.9405
1175.7395
1197.9182
1235.0851
1245.4011
1249.3958
1250.4718
1269.9367
1278.8596
1282.7784
1296.4870
1308.7396
1313.5622
1339.5504
1349.9510
1389.6910
1393.9799
1401.6300
1404.7504
1411.2666
1413.8808
1421.1278
1423.6270
1423.9838
1426.1643
1433.6121
1435.8098
1440.4001
1440.6738
1441.2213
1446.0194
1448.4575
1449.8757
1452.4499
1453.6613
1457.6093
1463.5847
1466.9435
1468.2540
1474.3047
1474.7140
1477.9117
1479.1195
1487.1486
1489.7356
1495.9714
1500.5567
1503.3978
1503.9924
1511.2467
1515.7679
1529.5687
1530.8422
1533.8137
1536.3499
1555.7929
1569.0390
1571.1197
1585.5033
1590.1113
1670.6831
1672.0064
1677.9414
1679.5798
2634.1056
2913.9250
2936.7132
2937.2504
2943.4370
2951.9993
2953.0063
2959.9921
2960.4887
2962.2258
2964.3832
2967.7335
2971.3235
2987.1188
3005.5053
3013.1931
3021.6493
3025.4013
3030.5827
3033.6445
3046.3238
3048.1950
3050.1990
3050.9200
3055.9441
3059.1421
3059.4392
3075.6521
3084.1289
3095.3385
3097.3300
3105.0741
3107.3278
3110.7308
3115.0575
3117.5088
3122.0623
3125.3820
3127.5428
3129.1037
3134.7010
3135.0597
3139.3482
3145.6661
3146.3878
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
9.9420
-18.4272
16.1195
26.4243
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-415.7699
-389.8523
-339.5358
89.6741
-53.2263
11.2714
Report data
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