GENERAL INFO
Title:
/NLE Trimer_RRR
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/53641
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Pérez-Soto, Raúl
Formula:
C63H66Cu2N6O6
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:
2 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3612.72326428
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
34.6855
98.2348
120.6154
159.3777
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-227.2333
636.7398
1251.8184
361.0430
484.7942
1213.7426
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3612.72326428
Eh
Zero-point correction
1.189070
Eh
Thermal correction to Energy
1.258936
Eh
Thermal correction to Enthalpy
1.259880
Eh
Thermal correction to Gibbs Free Energy
1.080698
Eh
Sum of electronic and zero-point Energies
-3611.534195
Eh
Sum of electronic and thermal Energies
-3611.464328
Eh
Sum of electronic and thermal Enthalpies
-3611.463384
Eh
Sum of electronic and thermal Free Energies
-3611.642566
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.7065
16.6708
24.0859
26.3814
29.5529
33.8294
34.4689
37.7523
40.4617
41.5512
46.5873
47.4802
50.2774
52.6762
56.6487
59.4944
60.2059
62.6282
68.4301
69.8812
71.5125
73.6419
79.1392
84.7538
87.5913
91.9342
97.0976
99.4714
100.1240
104.3727
107.6717
110.5592
117.2993
127.0950
128.4471
130.3555
133.8387
138.3873
139.9095
145.1008
150.1568
156.9199
159.4207
162.8671
171.0713
173.1389
177.5227
191.8521
196.4601
201.7721
208.6661
214.6997
217.6572
223.2192
231.2697
235.9641
241.1232
245.0032
248.8270
253.2090
254.7024
257.0223
273.3063
277.9500
281.3272
281.4522
292.2991
297.6167
300.2117
301.8308
315.2558
317.4914
320.4852
325.1777
327.4585
332.4108
334.0325
335.8246
342.1834
345.0974
346.7320
348.4926
356.1857
372.0187
388.3796
391.7013
396.9970
416.8148
417.0520
419.9401
424.4164
426.1142
428.2343
430.9096
438.4191
443.2663
448.2732
450.2382
475.4822
533.2768
538.7580
547.1474
552.2082
554.6766
561.1491
563.1945
579.8099
581.4473
617.8513
618.3866
622.6217
624.1025
624.7667
632.0095
632.4623
632.6389
633.6287
633.7650
634.6447
635.9113
688.9094
689.0818
697.1694
708.4800
714.7099
716.4495
716.9119
718.2593
719.2805
720.3338
721.3045
722.2391
734.6186
749.3650
750.2614
757.6083
764.5304
771.3477
773.2659
777.7390
779.5170
780.8592
786.2275
787.3595
788.2493
792.4047
803.8582
805.4704
814.8550
829.2256
834.9043
846.0932
854.9760
862.9371
866.3805
869.5577
873.4644
879.4205
881.5734
911.8946
913.1328
925.7728
930.8071
934.7827
935.1547
936.3119
936.8275
939.2644
945.0619
947.5161
953.5372
955.1014
962.1188
966.1142
976.6310
977.2079
978.9700
979.9339
981.2489
983.2901
986.1280
986.7020
987.0551
988.5807
989.2770
991.8052
994.9343
995.5363
996.0094
996.6250
1003.0587
1004.5445
1006.6990
1007.4903
1008.6471
1009.0228
1011.2340
1013.0408
1014.8072
1016.3295
1016.7513
1017.5217
1017.6720
1017.7612
1018.1496
1018.5842
1022.5961
1027.4967
1035.4138
1043.9063
1046.6950
1047.7899
1048.7917
1057.1429
1058.3830
1060.5614
1060.9519
1061.4333
1062.6036
1063.5662
1064.3011
1065.4765
1067.2470
1073.9672
1074.7589
1076.3316
1079.8258
1081.4900
1119.2466
1119.5546
1121.8594
1122.9267
1123.2345
1127.5193
1170.4370
1170.7378
1174.5928
1175.4817
1176.4132
1189.1662
1192.3919
1194.5090
1194.8660
1196.3441
1200.2868
1205.0173
1211.4526
1212.5277
1212.7051
1216.6308
1219.3802
1220.1506
1225.0614
1225.2199
1227.3268
1231.6986
1232.1262
1232.9459
1235.9873
1237.4323
1238.6194
1240.5258
1240.8519
1243.0272
1243.5173
1244.3223
1247.8663
1274.6393
1278.2285
1291.6277
1292.1769
1293.8786
1298.7317
1318.3942
1319.0806
1321.9522
1322.9596
1323.2179
1325.4264
1339.8456
1340.3081
1354.8028
1355.0315
1355.3432
1359.8169
1364.8362
1366.8082
1367.0008
1367.9159
1369.0916
1373.5084
1391.0340
1391.7704
1400.4456
1402.8403
1407.3210
1412.2056
1413.4627
1416.4885
1419.3260
1419.5927
1421.3644
1426.2039
1426.9529
1428.0991
1430.7269
1456.0989
1457.4466
1459.1930
1496.7927
1497.6458
1497.8673
1498.4657
1498.8300
1499.5355
1502.4970
1503.0861
1504.0903
1507.0115
1507.2629
1513.6862
1517.0526
1518.9476
1519.8567
1521.9407
1525.7907
1526.3276
1526.7665
1529.7117
1531.9344
1534.1519
1535.1422
1535.5389
1541.0643
1543.2431
1543.3744
1544.1523
1545.1286
1546.9958
1639.2161
1639.9637
1640.9320
1642.0555
1642.4115
1642.5089
1659.4495
1659.7331
1660.0291
1661.4410
1661.9593
1662.0330
1668.9068
1671.1661
1686.8012
1700.7986
1702.4882
1710.3376
3066.9753
3069.3265
3072.1352
3078.4743
3081.1000
3081.7596
3084.6519
3085.1493
3085.3976
3086.3168
3096.7979
3100.9113
3102.0714
3103.8559
3109.1293
3110.4394
3111.3344
3111.5544
3140.7492
3145.3424
3154.5003
3158.6971
3162.1583
3164.3885
3165.2965
3165.6172
3166.9770
3168.2696
3169.4200
3170.4750
3170.7901
3174.6245
3176.5183
3176.6868
3179.4216
3181.8546
3182.4726
3184.3705
3186.7171
3187.4044
3187.9823
3188.9415
3191.1732
3192.6048
3194.1599
3194.6729
3195.3911
3196.4956
3196.8611
3200.9187
3201.2944
3202.1976
3202.6405
3203.4712
3209.7746
3209.9401
3210.0299
3210.6171
3212.4440
3213.4054
3216.8806
3216.9409
3219.0307
3219.1178
3219.2000
3230.8948
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
34.6855
98.2348
120.6154
159.3777
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-227.2333
636.7405
1251.8192
361.0429
484.7940
1213.7429
Report data
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