GENERAL INFO
Title:
DCM_INTDiazo
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/28927
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Besora, Maria
Formula:
C42H51BCuN9O
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
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2421.82507113
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.6183
-0.8257
5.5323
7.2537
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-278.2205
-324.7362
-316.5514
0.7638
20.0867
1.4625
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2421.82507113
Eh
Zero-point correction
0.865129
Eh
Thermal correction to Energy
0.920989
Eh
Thermal correction to Enthalpy
0.921933
Eh
Thermal correction to Gibbs Free Energy
0.772934
Eh
Sum of electronic and zero-point Energies
-2420.959942
Eh
Sum of electronic and thermal Energies
-2420.904083
Eh
Sum of electronic and thermal Enthalpies
-2420.903138
Eh
Sum of electronic and thermal Free Energies
-2421.052137
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.7442
14.9420
19.4050
30.3933
35.4199
36.1803
39.8592
48.3564
49.9122
53.2721
55.5021
58.5546
61.9881
65.8186
71.7415
74.5137
80.3018
81.5797
84.2827
87.7801
90.3267
101.8394
110.9860
115.7440
120.0186
121.5975
125.9659
131.0449
134.9618
143.8444
148.2566
153.9027
155.4895
157.2935
163.1747
165.8832
172.6719
173.9837
181.3212
184.1370
194.4190
199.0084
204.4579
209.3211
228.6801
233.3498
240.8689
241.6994
243.8485
249.0685
255.2245
258.5155
263.0894
276.5652
286.4562
286.7166
289.1013
296.0729
299.3548
310.7064
323.3856
325.0369
335.6990
353.2349
353.6917
362.4586
371.7507
384.2283
386.1266
392.2997
418.8995
437.0871
444.6491
449.9034
453.2815
461.7173
512.3700
514.7419
515.7903
520.7895
526.2413
528.1475
529.5484
531.3964
543.1304
556.8562
558.1583
559.4789
575.1784
575.5950
577.0298
589.7238
592.7286
593.8050
609.0307
609.8972
615.3562
625.8106
650.0498
660.2776
664.7600
714.9913
716.8586
732.6469
735.3407
743.8633
744.3105
754.3386
758.5705
759.2014
780.0087
782.9838
786.5443
787.9600
798.2703
803.3881
836.5896
865.5806
867.5804
867.6155
868.8429
872.2301
878.4561
895.2130
897.5582
911.0262
930.1876
951.4215
952.4727
954.2422
954.5395
955.1511
957.0604
966.6173
981.5541
982.5436
984.9292
1017.7826
1021.2245
1023.1301
1031.5551
1032.6526
1034.3580
1035.9820
1037.9822
1040.6405
1042.0584
1053.9699
1054.4453
1054.8554
1055.4782
1056.1186
1057.0522
1057.0824
1058.8949
1060.3280
1061.3934
1062.6212
1063.3426
1064.1256
1065.3351
1079.8715
1087.7051
1104.2943
1106.3822
1107.5493
1114.1217
1115.4754
1121.2237
1122.4422
1160.8908
1188.2131
1189.3630
1191.0488
1206.7852
1208.8413
1213.8330
1225.5055
1242.8964
1274.5770
1276.0831
1277.6499
1279.1871
1280.3130
1284.6776
1285.5463
1313.6756
1315.3048
1317.4099
1324.5102
1324.8857
1326.7016
1343.1428
1378.3411
1384.2186
1384.8134
1386.5698
1388.0946
1388.8463
1392.0716
1400.4639
1401.6956
1405.8191
1408.1314
1408.4378
1410.5871
1411.0041
1411.6992
1413.3512
1414.1852
1414.7114
1417.6954
1418.3463
1436.1343
1437.6669
1438.1429
1452.4585
1453.6954
1454.1999
1457.2083
1468.6395
1469.4978
1470.8470
1471.4567
1472.0268
1472.6225
1472.9698
1473.4589
1475.3431
1476.5162
1477.2579
1478.6303
1479.3000
1480.7000
1482.6602
1487.4404
1490.2590
1491.6279
1492.1558
1494.0886
1495.3119
1496.1426
1499.4007
1515.5684
1516.4947
1520.2853
1525.2837
1555.1633
1555.6484
1557.3817
1608.2296
1608.5578
1610.4611
1642.8259
1649.2569
1651.0845
1651.3629
2180.5144
2567.5249
3028.8679
3031.4139
3031.9989
3037.9393
3039.4998
3041.1888
3041.3597
3042.4361
3044.1354
3044.3413
3045.9046
3066.7092
3073.8953
3087.5436
3087.8391
3091.4936
3095.7122
3099.1177
3100.5637
3102.5402
3103.8643
3106.2901
3110.2891
3111.4667
3114.9389
3116.1490
3116.5172
3117.3814
3118.9610
3120.8509
3120.9374
3123.2652
3123.7175
3124.0236
3124.4393
3128.3286
3137.8166
3167.6551
3168.1120
3169.2607
3170.7051
3172.2856
3174.9834
3257.6521
3257.7964
3260.0955
3261.2755
3273.7244
3275.8042
3277.0032
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.6183
-0.8257
5.5323
7.2537
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-278.2205
-324.7362
-316.5514
0.7638
20.0867
1.4625
Report data
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