GENERAL INFO
Title:
Cu_F_9BBN_pCF3styr
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/33629
Program:
Gaussian 09 ES64L-G09RevD.01
Author:
Jover Modrego, Jesús
Formula:
C44H58BCuF4N2
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:
-3886.99348969
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
9.2186
2.2579
7.5796
12.1463
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-280.1239
-316.2330
-255.2786
-14.9622
91.0173
25.8198
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3886.99348969
Eh
Zero-point correction
0.938073
Eh
Thermal correction to Energy
0.990922
Eh
Thermal correction to Enthalpy
0.991867
Eh
Thermal correction to Gibbs Free Energy
0.848992
Eh
Sum of electronic and zero-point Energies
-3886.055417
Eh
Sum of electronic and thermal Energies
-3886.002567
Eh
Sum of electronic and thermal Enthalpies
-3886.001623
Eh
Sum of electronic and thermal Free Energies
-3886.144498
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.7349
17.9683
22.6276
25.8233
28.7751
33.1574
36.4290
41.2557
43.4447
47.2268
52.2701
54.5723
57.7475
62.5691
65.5374
71.0974
77.4880
79.4355
82.1303
88.1891
95.2351
101.0534
117.3329
119.6480
125.4420
134.3062
140.4594
148.7482
153.2492
164.6776
165.8639
170.4528
178.0050
191.3537
212.0323
230.5329
237.3385
239.3643
246.6916
249.8700
253.1801
256.4253
265.4475
266.4296
269.2706
273.9240
278.6327
281.9440
290.6438
292.3030
297.5794
302.3370
311.5209
317.1048
322.1671
325.0913
326.4854
329.2067
336.2080
347.8420
350.0571
367.4802
372.0781
395.7746
399.1476
407.3571
410.5643
413.4185
422.4477
425.2899
435.4740
450.5046
458.0119
462.1873
468.4882
479.6851
489.4780
502.4335
526.7005
534.0922
535.1691
557.8768
572.9393
591.7115
593.4764
596.3889
597.3501
597.8284
599.5583
630.4020
642.9727
645.3058
650.4750
653.8273
655.1810
679.5249
680.3819
713.7455
724.7398
731.4964
736.9192
746.3849
751.2138
756.5952
761.1117
762.6105
773.7254
781.8194
794.1903
810.2077
810.8931
818.0976
821.5685
822.7899
831.8917
851.4122
858.6889
859.2210
864.2420
890.9927
898.4537
898.7698
899.4669
906.1801
922.4946
927.1889
938.9307
945.1020
945.9327
949.6071
950.1165
951.1128
955.7727
959.2550
961.7552
970.6001
973.3242
976.1611
977.4045
978.4336
984.6988
987.2812
989.6672
991.5824
999.7249
1008.9827
1013.0485
1036.8542
1055.6866
1062.1773
1069.1786
1072.0105
1074.1201
1079.8483
1084.5485
1087.6131
1090.6502
1096.2017
1100.7603
1106.6682
1109.3762
1112.1849
1123.2838
1124.7439
1128.6650
1130.0860
1130.2631
1134.4134
1138.0143
1148.0749
1155.5810
1163.0780
1165.7726
1178.9482
1180.0401
1181.4240
1190.3769
1197.4291
1199.7797
1215.9130
1216.5001
1220.0073
1232.5781
1237.6890
1239.3348
1250.4666
1257.7049
1260.8532
1275.3327
1282.5136
1283.5125
1293.3667
1299.5203
1302.1207
1305.4425
1306.2236
1309.8659
1314.1887
1323.3299
1335.1580
1338.1663
1341.1421
1341.4448
1343.9509
1344.9899
1348.2748
1349.6431
1352.2379
1359.7240
1363.0221
1367.1750
1372.7254
1380.9514
1383.5628
1385.9917
1390.2129
1394.5461
1395.6583
1398.3098
1405.4007
1407.4089
1409.7856
1410.9624
1412.2900
1428.9672
1431.1844
1432.2518
1433.0419
1440.5638
1454.0859
1476.0094
1479.8013
1482.8984
1484.4473
1484.9376
1485.7534
1487.0966
1487.9100
1489.2351
1491.6644
1493.3386
1494.4435
1495.7293
1497.6221
1498.2594
1499.4051
1501.9551
1502.2311
1503.1654
1505.3512
1506.3235
1506.8972
1508.4241
1509.9171
1513.3811
1513.7142
1515.7839
1525.6918
1551.3611
1588.1150
1615.5419
1629.9100
1630.4570
1631.4402
1631.8189
1652.6852
2948.5106
2957.2275
2972.1907
2975.1133
2980.4950
2982.1930
2984.2392
3007.1171
3008.4466
3011.1343
3021.9371
3026.6956
3027.4844
3031.2221
3031.3711
3032.0421
3032.8416
3033.5542
3036.7738
3040.2419
3042.6986
3047.0671
3050.9659
3051.7045
3064.5767
3065.0339
3065.6305
3066.5816
3086.2791
3087.5442
3090.9935
3091.4675
3094.2563
3094.7835
3094.9462
3095.3456
3097.5878
3098.4972
3098.6521
3100.5240
3102.5650
3103.1337
3106.7341
3111.6252
3121.1837
3125.8855
3172.7373
3173.6549
3175.5355
3176.6726
3190.4302
3193.4020
3197.4496
3198.2641
3198.6874
3204.3417
3277.6373
3296.1368
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
9.2186
2.2579
7.5796
12.1463
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-280.1238
-316.2330
-255.2788
-14.9622
91.0173
25.8197
Report data
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