GENERAL INFO
Title:
Cu_F_9BBN_tfmvs_m
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/33626
Program:
Gaussian 09 ES64L-G09RevD.01
Author:
Jover Modrego, Jesús
Formula:
C38H54BCuF4N2S
Calculation type:
Geometry optimization Minimum
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
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4054.06462884
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.9413
4.9426
10.8026
13.7589
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-248.0627
-301.9558
-180.5879
17.0080
69.9161
19.0997
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4054.06462884
Eh
Zero-point correction
0.858004
Eh
Thermal correction to Energy
0.907927
Eh
Thermal correction to Enthalpy
0.908872
Eh
Thermal correction to Gibbs Free Energy
0.773298
Eh
Sum of electronic and zero-point Energies
-4053.206625
Eh
Sum of electronic and thermal Energies
-4053.156701
Eh
Sum of electronic and thermal Enthalpies
-4053.155757
Eh
Sum of electronic and thermal Free Energies
-4053.291331
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.3275
15.5812
26.8155
32.9943
36.6111
39.4887
41.6881
43.7565
50.9497
56.3162
58.0258
63.6641
70.3551
72.6615
76.9334
79.2123
81.3956
88.0593
94.0530
99.4470
106.0950
115.2011
126.1735
134.2165
136.6878
143.0194
150.4600
159.9301
169.3271
171.7950
176.1564
204.1315
220.5370
228.7325
237.2366
241.5078
242.1600
247.6573
249.9335
253.6091
259.1054
265.1635
272.8014
275.9269
277.0728
279.2846
286.9953
289.0731
295.0001
303.2624
307.9858
308.8847
313.9094
321.0673
329.9603
331.8725
332.7955
334.1657
343.0746
357.6981
385.7012
398.2206
408.0351
413.6420
419.3274
429.8482
434.5888
450.8828
454.1850
454.8347
461.7140
487.2256
491.6463
499.9080
519.0660
533.6887
534.3012
535.5472
543.2003
556.2601
592.5674
594.8147
596.4931
600.6224
610.3109
629.6788
630.8962
645.3944
647.6708
653.7691
680.2164
699.8123
712.2270
728.7615
743.0745
746.5879
750.2474
760.2703
761.0595
772.0375
779.2766
792.0311
807.0391
809.3974
819.2583
821.7681
822.4841
858.3600
864.4931
872.3774
897.0371
898.3010
901.6690
915.9383
920.6801
923.9352
938.3447
945.3678
946.9999
948.9154
949.5368
951.7043
956.8741
960.4338
971.5118
974.0556
975.8426
977.0094
980.2755
982.4939
988.5379
992.7785
999.6929
1011.7015
1016.9202
1043.4676
1049.5929
1060.4110
1066.8662
1070.6687
1073.5224
1082.2798
1088.2209
1091.8340
1092.5613
1101.9123
1107.0614
1108.9629
1111.9239
1120.1280
1123.1473
1125.6439
1128.9744
1129.9346
1134.5391
1139.2257
1145.2155
1149.0703
1157.2496
1168.4889
1178.7214
1180.5537
1189.7393
1197.4556
1198.7259
1216.6781
1220.0444
1232.2098
1237.8004
1238.9512
1259.8914
1262.0178
1275.8337
1283.4088
1285.2548
1293.6027
1299.6833
1300.5133
1306.3177
1308.0349
1320.2548
1324.2776
1332.4512
1339.6614
1347.1184
1349.6078
1351.0507
1353.1703
1353.5464
1361.6008
1371.4102
1372.5248
1381.8796
1384.9046
1386.9631
1393.7678
1396.2939
1396.8064
1397.8327
1406.2242
1407.8571
1409.7740
1411.2390
1413.7122
1420.5120
1429.2013
1429.8334
1430.9112
1433.9194
1441.2180
1481.0126
1481.2949
1482.5202
1484.7810
1485.1278
1485.9654
1486.5973
1488.7456
1489.5525
1492.1118
1492.5287
1494.9334
1495.9292
1497.1043
1497.4871
1500.2365
1501.3638
1502.1511
1503.9762
1506.4365
1506.7525
1507.0358
1509.4587
1509.9444
1511.2232
1513.1383
1514.2556
1528.1187
1587.3274
1630.4029
1631.2294
1631.6236
1632.4410
2954.4988
2971.4789
2977.5828
2981.5031
2984.6894
2991.3831
3010.7058
3013.5143
3021.6244
3025.0978
3026.9478
3027.9132
3029.5842
3030.7203
3030.9112
3032.5283
3033.0655
3033.4986
3035.9798
3039.4093
3042.0050
3057.3989
3057.6764
3064.4698
3067.8109
3069.3102
3073.0973
3089.4136
3091.2779
3092.1195
3092.4571
3092.6993
3093.4480
3093.7286
3095.6843
3096.7010
3097.4198
3097.9369
3098.2038
3102.3147
3104.3698
3104.6972
3106.3132
3108.2890
3108.8133
3122.0492
3176.4730
3177.3413
3191.9528
3193.3614
3200.5524
3206.5886
3276.9992
3295.4037
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.9413
4.9426
10.8026
13.7589
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-248.0627
-301.9559
-180.5879
17.0080
69.9162
19.0997
Report data
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