GENERAL INFO
Title:
/other_bases/DABCO DABCO-proR-1-lowest
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/53574
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Pérez-Soto, Raúl
Formula:
C43H48CuN4O5S
Calculation type:
Geometry optimization TS
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 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:
-2856.85572566
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
14.0916
44.9312
-21.2511
51.6623
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-223.6103
190.4945
-199.1399
104.8982
-64.8798
-198.4458
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2856.85572566
Eh
Zero-point correction
0.843276
Eh
Thermal correction to Energy
0.893369
Eh
Thermal correction to Enthalpy
0.894313
Eh
Thermal correction to Gibbs Free Energy
0.754957
Eh
Sum of electronic and zero-point Energies
-2856.012450
Eh
Sum of electronic and thermal Energies
-2855.962357
Eh
Sum of electronic and thermal Enthalpies
-2855.961413
Eh
Sum of electronic and thermal Free Energies
-2856.100769
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-1141.3937
9.6515
19.2099
23.7074
25.6065
29.7450
33.1093
36.7046
38.6255
43.5177
44.7229
46.7633
53.0110
54.0855
57.2807
60.0360
65.9928
71.6543
80.8922
85.8467
90.6587
97.3808
98.5777
104.8910
109.9271
116.8621
122.9707
138.4673
149.5404
155.5070
160.4706
167.6704
175.6404
180.2893
183.2944
206.2210
217.4532
225.7041
232.9962
240.7796
246.0923
258.8087
263.0551
266.6579
278.3483
294.3199
301.9749
316.0123
320.2994
322.5389
340.0637
342.3326
344.5539
347.4046
347.9675
358.9511
361.0760
380.4704
388.1663
397.7897
401.2410
413.1665
416.3336
416.9244
424.1991
431.1189
435.9930
439.6925
441.6770
455.9156
475.9477
499.7280
527.5014
533.3203
553.0840
553.7528
588.5104
588.5874
590.0765
591.5767
611.6922
623.9858
624.9851
627.9191
632.0131
632.5895
633.9466
657.6675
669.7055
696.0483
712.5512
714.0369
720.8759
721.9505
725.1038
741.0619
757.2903
757.4144
767.1689
770.4738
784.4578
792.4054
795.2930
799.1007
809.7619
812.0896
813.3247
829.3192
845.6114
850.3400
852.7147
857.3945
858.9440
867.7670
876.4770
908.7671
910.2150
917.0878
927.9468
944.2980
948.6082
950.2411
952.4342
958.9285
963.8396
973.1755
976.0532
986.0572
987.3538
988.0109
989.0258
996.1827
996.6759
998.4190
1008.6004
1009.6533
1011.7351
1012.0769
1015.0068
1016.3479
1018.7951
1019.3516
1019.7359
1019.7836
1022.8818
1025.9309
1036.1749
1039.7692
1045.5237
1047.4607
1050.1402
1059.9769
1061.9468
1065.2178
1066.1249
1066.5211
1070.8973
1075.3537
1076.0257
1076.0780
1078.2948
1112.6734
1116.7877
1118.2326
1121.0369
1124.2024
1154.6346
1156.1376
1158.0991
1194.5517
1195.2956
1198.7464
1199.2723
1208.2751
1209.3978
1214.7191
1215.3762
1217.9276
1220.8809
1222.4934
1223.9643
1224.1213
1228.3669
1234.2556
1239.7757
1243.7194
1252.6456
1260.5877
1275.6313
1281.5937
1287.1426
1314.4842
1326.8668
1328.8348
1333.7116
1335.3918
1347.4768
1348.7898
1349.5314
1352.9875
1362.4158
1363.0348
1363.9113
1365.4302
1366.2759
1367.2454
1371.0846
1372.9427
1380.6097
1386.2827
1393.8057
1409.6926
1411.1718
1413.5230
1422.6375
1423.8569
1426.6093
1450.2689
1455.6080
1466.4240
1482.3134
1490.6041
1494.3593
1498.0137
1504.1828
1506.0282
1509.2605
1509.8836
1515.3414
1516.7809
1520.0267
1522.5734
1523.1358
1528.0765
1533.2279
1536.1526
1536.6027
1537.6236
1540.6824
1543.8868
1545.5554
1546.8407
1638.0136
1638.4038
1640.3769
1641.3044
1641.5122
1658.0124
1660.5766
1661.1265
1682.9461
1709.4916
2160.3229
3038.5890
3066.0143
3069.2843
3072.3836
3072.9626
3079.1574
3086.1913
3089.2920
3090.9412
3093.6794
3105.9579
3106.7672
3111.5199
3115.0474
3116.1136
3117.9263
3142.0832
3145.8865
3150.4976
3150.9415
3153.0452
3157.1671
3158.3052
3166.7397
3174.3030
3181.3237
3181.6234
3183.8887
3192.1423
3193.6241
3194.8104
3202.3350
3202.8611
3203.6746
3204.9942
3213.0981
3213.6357
3214.3394
3214.7457
3222.3912
3222.7406
3227.8615
3232.2046
3233.0644
3236.3363
3240.6294
3674.6601
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
14.0916
44.9312
-21.2511
51.6623
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-223.6101
190.4944
-199.1398
104.8983
-64.8799
-198.4458
Report data
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