GENERAL INFO
Title:
tsc60cn_kcn2_attack2_nrs
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/92791
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
García-Padilla, Eduardo
Formula:
C122N2K2
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
Frozen section
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
UFF
Solvent
C60
Eps= 4.080000
Eps(inf)= 3.830000
JOB
|
Energies
Energy
Value
Units
SCF Done:
-5958.22985019
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.9917
-9.7074
-2.9084
11.7725
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-739.7782
-652.4478
-711.8987
24.7332
23.2267
36.7583
JOB
|
Energies
Energy
Value
Units
SCF Done:
-5958.22984946
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.2630
-9.7968
-2.8931
11.9822
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-739.9749
-651.5142
-712.1564
24.8252
23.3366
36.5350
JOB
|
Energies
Energy
Value
Units
SCF Done:
-5958.22984946
Eh
Zero-point correction
0.764644
Eh
Thermal correction to Energy
0.818769
Eh
Thermal correction to Enthalpy
0.819713
Eh
Thermal correction to Gibbs Free Energy
0.685023
Eh
Sum of electronic and zero-point Energies
-5957.465205
Eh
Sum of electronic and thermal Energies
-5957.411080
Eh
Sum of electronic and thermal Enthalpies
-5957.410136
Eh
Sum of electronic and thermal Free Energies
-5957.544827
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-385.7288
11.9841
15.2807
16.8310
31.1207
34.3124
42.7217
53.4253
57.1856
65.3116
69.5766
74.9572
81.3303
85.1375
106.6237
109.1923
111.5573
119.9098
196.6709
230.9043
244.2677
257.0483
259.1867
263.1145
263.5144
265.9633
266.8599
267.1433
269.6173
289.4855
321.8851
336.3182
340.1721
343.8836
344.5692
349.4564
351.3368
352.0287
354.1509
355.0040
357.0726
357.8633
359.6980
388.9428
391.7909
397.2125
402.0107
403.1752
404.6355
406.6711
408.0639
409.3955
412.0771
412.8691
416.1860
422.9083
430.8286
431.6248
432.7308
433.8526
434.6419
437.6552
438.8566
453.5363
460.5726
462.8591
468.1036
482.9091
484.6047
486.0304
488.0940
490.3101
493.9535
498.1705
501.9262
505.6210
513.5118
523.0748
527.4763
530.2313
531.7256
532.9634
533.5608
535.0483
535.9241
536.0529
537.4573
538.1563
539.2751
539.9095
545.0584
557.2360
561.3590
563.4640
563.8837
565.4393
565.9102
566.0204
567.7088
568.6167
569.8968
571.4533
573.3634
574.6433
576.5507
577.9203
579.9560
582.0907
582.9798
584.4184
586.2305
589.9789
590.9844
596.6709
597.2984
606.7799
611.2599
646.2611
667.5088
674.4534
675.5461
677.0499
678.0577
678.7975
679.6356
682.4367
684.2195
687.0923
688.1945
704.6833
707.1931
710.5010
712.1687
714.8382
716.3581
716.7352
718.5717
719.1732
719.6571
720.5712
721.1491
721.9549
723.4875
724.9289
727.6642
729.1570
732.7607
733.6472
735.0031
735.9110
736.1078
736.4159
738.6249
740.4670
740.7440
741.5149
742.6313
743.8847
746.4308
747.4098
748.2136
748.7495
749.0009
749.9783
751.6753
751.9096
752.3393
752.9049
753.4089
753.9616
754.3087
755.1237
756.0077
757.7246
757.8334
764.4867
766.2581
766.9736
768.3215
768.4611
770.8128
771.8731
775.1019
777.2787
783.1116
789.3104
790.3079
790.7773
793.2662
793.7604
798.8504
800.5493
806.6594
807.0477
808.1905
809.0973
810.7395
812.0049
815.3281
839.0055
839.5997
840.6835
841.0284
844.2045
845.0773
949.0098
959.9276
966.0758
967.3754
971.2969
976.1012
977.7992
981.8151
982.6064
983.7725
984.7633
985.7523
987.8830
989.3849
990.1546
994.5229
1042.4118
1064.7527
1085.7304
1095.7212
1097.2646
1097.4745
1099.3837
1102.4437
1105.6771
1110.8335
1116.6151
1119.2676
1122.3605
1125.3867
1127.4827
1129.7387
1131.0530
1131.5426
1132.3156
1157.3562
1172.7013
1195.4234
1195.9271
1199.4821
1201.3741
1202.9859
1209.0341
1209.8347
1212.2026
1213.2027
1216.6212
1218.5201
1225.1766
1228.6758
1233.7748
1236.4389
1240.3499
1242.7784
1243.7494
1245.4447
1245.9837
1261.4885
1262.3178
1267.5995
1268.5701
1270.9685
1274.8771
1275.2735
1276.1207
1279.5460
1282.5691
1296.2303
1296.8665
1299.6830
1300.5128
1303.4272
1306.2511
1319.7785
1324.8922
1325.5780
1329.7315
1331.4686
1333.2974
1333.7959
1334.4361
1336.2243
1337.0647
1338.6295
1338.9758
1340.4744
1344.2200
1346.0604
1347.1924
1353.9717
1359.6722
1360.4049
1365.6917
1367.9541
1369.4800
1370.0886
1371.0428
1371.3459
1372.9669
1374.4857
1375.8481
1378.0706
1378.3035
1382.2000
1383.8487
1399.4987
1427.5923
1429.0288
1434.3094
1437.7754
1443.2465
1447.1690
1447.8992
1449.0817
1453.9547
1454.1611
1454.7815
1455.2191
1456.0549
1458.9939
1459.3694
1460.5174
1461.3943
1461.7966
1464.3287
1465.0606
1466.9505
1471.2505
1484.5592
1494.5669
1495.3859
1506.9194
1517.4975
1529.9178
1531.7090
1537.5654
1540.6402
1542.1503
1549.5112
1556.1968
1556.2991
1561.1393
1562.8191
1567.6557
1576.0185
1582.9058
1583.1900
1598.5320
1601.8783
1602.2069
1602.5523
1604.7721
1606.5598
1607.4868
1608.9903
1610.0364
1610.4347
1611.8436
1612.6600
1613.1565
1613.4987
1614.3750
1614.7455
1616.0732
1620.0562
2186.0517
2326.9292
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.2630
-9.7969
-2.8931
11.9823
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-739.9737
-651.5137
-712.1559
24.8251
23.3365
36.5349
Report data
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