GENERAL INFO
Title:
tsc120cn_2c_ksalt_nrs
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/92802
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
García-Padilla, Eduardo
Formula:
C121NK
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:
-5265.38641768
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2326
-10.2586
4.3284
11.2024
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-733.6193
-630.5606
-684.8928
-4.7383
3.7242
-31.2539
JOB
|
Energies
Energy
Value
Units
SCF Done:
-5265.38629016
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1424
-10.5552
4.3500
11.4174
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-734.0137
-629.2096
-684.8697
-4.3783
3.3931
-31.6311
JOB
|
Energies
Energy
Value
Units
SCF Done:
-5265.38629016
Eh
Zero-point correction
0.758164
Eh
Thermal correction to Energy
0.805972
Eh
Thermal correction to Enthalpy
0.806917
Eh
Thermal correction to Gibbs Free Energy
0.690380
Eh
Sum of electronic and zero-point Energies
-5264.628126
Eh
Sum of electronic and thermal Energies
-5264.580318
Eh
Sum of electronic and thermal Enthalpies
-5264.579374
Eh
Sum of electronic and thermal Free Energies
-5264.695910
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-309.6583
20.0568
24.5524
35.0716
51.4025
78.0301
87.2968
93.1794
107.0325
110.0510
122.7567
124.9681
242.8002
254.8414
255.0752
256.2679
258.5813
266.1864
267.1678
269.9188
272.8755
296.6387
321.1578
333.9700
339.7670
342.9942
345.1761
347.0287
348.1914
349.0522
352.0325
354.7473
360.2172
362.1116
365.8503
386.4954
394.8279
396.8129
398.8258
401.7121
402.7272
404.4184
406.7191
409.6096
412.2150
415.8159
418.6124
424.2887
430.6526
432.0485
434.1232
436.4514
437.3985
440.6617
447.3694
454.3928
460.0727
464.4303
465.3862
480.0222
484.1145
485.5359
488.0957
492.5054
493.6045
496.4140
504.7820
505.1957
520.5539
526.1318
528.0152
528.7266
530.0814
530.9308
532.6848
533.4470
535.1153
536.0163
536.6914
538.2103
538.5591
549.1977
555.0428
557.9874
558.8372
561.0880
563.6496
564.5730
565.3689
565.7669
566.2227
568.0012
570.3054
573.5008
573.7736
576.3367
577.4945
579.6061
581.9046
583.5037
585.7548
586.7786
590.7955
591.7181
599.5334
602.8035
609.0091
611.0785
633.6137
649.0571
660.2101
668.3220
672.2627
674.6562
676.3401
678.6126
680.4882
681.5994
685.8750
688.1497
690.1487
706.1629
709.2075
710.4936
712.0228
714.1840
716.2487
717.3742
717.8339
718.6561
720.3646
721.0273
721.4668
721.9116
722.7004
722.8094
724.7873
730.9673
731.2353
732.7034
735.5331
736.8976
737.3066
737.7912
738.5342
738.7475
740.9060
743.8712
745.5660
746.9528
747.0843
748.1374
749.1884
749.6721
750.0039
750.3237
751.4477
751.5483
752.4531
752.7776
753.7710
753.9526
754.6051
755.1042
755.3938
755.7546
761.0200
761.9354
762.5940
765.7796
768.9209
771.0838
772.4624
774.1437
774.3104
777.6344
786.8364
790.0716
792.1536
792.8841
794.6820
799.8583
804.3166
806.1100
806.9250
809.1275
809.7829
810.9383
823.5348
833.1148
836.4220
837.9022
839.8111
842.6688
853.7785
857.5073
942.7561
949.2570
957.8980
960.3450
966.3418
966.4651
969.9554
979.4287
980.8596
984.9263
986.9659
987.9370
990.4378
992.8856
995.4271
997.9764
1029.7300
1045.1362
1064.2481
1079.7080
1086.2510
1092.2562
1095.8366
1099.9910
1102.9354
1104.3763
1109.7382
1111.7790
1116.0346
1118.5756
1120.3096
1121.1371
1128.3448
1130.7731
1131.9269
1132.1145
1141.0212
1168.8353
1171.8810
1175.9024
1181.0776
1185.4859
1200.1542
1202.9956
1204.4332
1208.9473
1213.9098
1214.9902
1217.5839
1218.5212
1218.9888
1220.6614
1230.4037
1238.4488
1241.1999
1243.3107
1246.7165
1247.7266
1260.0260
1261.7650
1263.7546
1264.3935
1266.4731
1269.3314
1270.1875
1274.4950
1280.0421
1285.0145
1293.8686
1294.7010
1298.7621
1299.5450
1303.5198
1306.9569
1313.7917
1318.5634
1321.8499
1322.6454
1330.1955
1334.1355
1334.7804
1335.5520
1337.0082
1337.2779
1339.1367
1340.4958
1341.9619
1343.7324
1345.4680
1347.0678
1349.4750
1354.0525
1359.3302
1365.9862
1367.8987
1369.1611
1369.7930
1371.9386
1373.1713
1374.0324
1374.7362
1375.7117
1380.4017
1382.0939
1384.2923
1385.6583
1390.2036
1391.4347
1404.7800
1425.7609
1431.7140
1439.7261
1442.3203
1444.1262
1449.6260
1450.4542
1453.3779
1453.6474
1454.2593
1455.3387
1456.6100
1457.3490
1459.1128
1459.3962
1463.7660
1463.9675
1464.0797
1464.5004
1471.2340
1472.7234
1491.8583
1492.3477
1494.7394
1517.8443
1532.6977
1535.0931
1537.7214
1539.9892
1546.3242
1549.4770
1554.3930
1557.4910
1563.4877
1565.5863
1573.0627
1574.7757
1585.9541
1594.7603
1596.4105
1600.5524
1601.8928
1602.7281
1605.8879
1606.4771
1608.2308
1609.4092
1609.7680
1609.8766
1610.8883
1612.3787
1612.7203
1613.5216
1614.1797
1616.7487
1618.1527
1624.9335
2323.9500
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1425
-10.5552
4.3501
11.4173
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-734.0139
-629.2097
-684.8698
-4.3787
3.3931
-31.6307
Report data
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