GENERAL INFO
Title:
tsc120cn_2c_dissockcn2_nrs
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/92809
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:
-5958.22191219
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.0803
-3.9041
-4.5414
7.8533
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-728.7442
-689.6780
-701.4537
3.8635
-23.9303
36.4629
JOB
|
Energies
Energy
Value
Units
SCF Done:
-5958.22179249
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.5211
-4.2758
-4.6103
8.3677
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-730.3717
-687.7829
-702.0616
3.1075
-23.5401
36.4028
JOB
|
Energies
Energy
Value
Units
SCF Done:
-5958.22179249
Eh
Zero-point correction
0.764675
Eh
Thermal correction to Energy
0.818770
Eh
Thermal correction to Enthalpy
0.819714
Eh
Thermal correction to Gibbs Free Energy
0.686180
Eh
Sum of electronic and zero-point Energies
-5957.457117
Eh
Sum of electronic and thermal Energies
-5957.403023
Eh
Sum of electronic and thermal Enthalpies
-5957.402078
Eh
Sum of electronic and thermal Free Energies
-5957.535612
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-396.9978
12.5976
19.7542
24.5009
34.6318
35.9722
47.2431
54.4042
56.9539
62.9954
70.4998
80.8169
91.0428
99.4214
100.9614
123.5434
130.0789
141.6703
200.0525
217.9951
235.0987
252.9859
254.3777
254.8822
256.8960
261.1858
267.5498
268.7426
271.1066
273.1235
277.8664
298.6970
333.7782
336.7860
340.9666
341.4078
343.9142
346.9346
348.8040
349.5669
352.7706
357.9282
363.3578
364.6803
365.9707
395.0970
397.8255
399.6411
401.1883
404.5604
407.6358
408.8825
409.3977
410.8407
419.2078
424.8673
429.9414
433.7558
434.7093
435.6256
436.1416
438.1630
439.8242
447.8313
453.0017
456.7917
471.1347
477.1562
478.8455
483.2693
487.0234
488.6492
491.0774
495.3664
500.3334
518.1700
522.1008
527.0334
527.8024
530.5915
531.3748
532.2927
534.0027
534.8957
535.6623
537.4443
538.2926
538.4791
542.6586
552.5544
555.1139
556.5188
561.7586
563.3012
564.6114
565.7543
566.4458
566.6807
568.6330
570.2672
570.7084
571.7620
573.0572
574.3679
576.9090
578.2507
580.9936
583.6944
585.9772
587.2634
590.5960
593.0489
593.2800
594.9181
609.8484
613.8487
621.3482
647.4457
666.5619
669.3264
673.4730
678.1255
678.8820
680.3937
682.3630
683.0674
685.8919
689.3075
696.9622
710.0029
713.1340
713.6235
714.5455
716.0681
717.5445
719.4180
719.9971
720.8680
721.4667
721.8242
722.8907
723.4131
724.0910
728.1071
731.7728
733.8427
734.9601
737.1899
738.0203
739.1242
739.5530
740.1954
741.0887
743.1325
743.8229
744.5101
745.6489
746.4177
748.2959
748.9813
749.3795
749.7320
751.3809
752.3977
753.0275
753.0895
753.7954
754.0439
755.0300
755.4465
755.9653
756.1385
757.1881
758.0144
760.8860
761.7242
768.9074
769.6429
769.9351
771.3664
772.2888
773.4532
777.6402
787.0372
789.2062
789.8364
795.6904
797.2265
801.7854
803.1639
806.0273
807.8636
808.2896
809.0069
812.3440
814.6020
824.5566
832.7608
834.5622
837.7100
850.7924
851.9450
852.8476
870.5592
945.2025
949.5194
955.9179
958.5222
963.7255
970.9889
971.7580
979.9392
982.2130
986.3098
986.7550
988.8703
991.3342
994.6445
994.9395
997.2392
1001.6301
1022.8851
1059.9152
1081.2653
1083.7256
1084.7112
1096.7975
1101.1479
1103.7255
1105.4938
1108.2191
1109.5591
1113.8415
1114.2856
1121.9406
1128.4268
1128.7384
1131.4300
1133.6443
1134.4448
1148.2428
1168.7122
1171.3112
1177.9316
1180.4065
1186.1398
1196.6720
1200.2558
1202.6725
1208.0787
1212.0773
1213.2628
1217.8269
1218.2778
1219.7763
1220.7076
1235.9236
1242.5682
1245.3108
1246.3766
1247.0308
1249.2732
1255.5454
1258.5311
1260.6768
1261.8893
1264.1749
1266.4272
1270.0119
1272.8141
1281.0756
1282.2104
1295.6138
1297.1619
1297.4524
1299.0455
1302.4662
1304.4208
1305.6953
1311.5231
1316.4353
1319.4560
1327.4566
1332.0166
1333.8740
1334.8806
1336.3769
1337.2096
1337.8654
1339.7418
1341.3154
1343.0050
1344.6837
1345.1937
1346.7253
1352.1114
1357.0486
1367.0016
1367.7526
1369.0508
1371.2507
1372.8256
1373.2710
1374.7954
1375.1013
1377.6569
1378.9465
1380.2656
1383.0545
1385.7316
1387.0104
1387.9494
1418.8493
1436.6487
1439.1360
1443.9727
1450.9267
1451.7414
1454.3766
1454.7992
1455.3821
1456.1211
1456.8904
1457.7276
1458.5694
1460.0799
1460.7426
1462.5569
1464.5355
1465.5984
1467.6366
1467.9769
1472.3000
1474.2503
1492.6069
1495.3298
1499.1373
1526.6048
1532.8145
1537.7294
1539.5535
1540.2396
1549.6064
1552.5264
1553.7392
1561.5132
1565.2601
1572.8408
1576.5498
1597.9145
1599.1345
1599.3968
1601.6238
1604.1437
1604.6744
1605.5864
1606.3211
1609.4338
1609.5027
1611.0986
1611.1754
1611.9156
1613.9770
1614.5432
1615.8902
1616.6573
1625.3236
1627.1666
1628.0655
1630.8399
2170.8021
2177.0302
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.5211
-4.2758
-4.6103
8.3677
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-730.3718
-687.7830
-702.0617
3.1075
-23.5402
36.4029
Report data
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