GENERAL INFO
Title:
/mechanism_and_profile/I14 I14s
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/53442
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Pérez-Soto, Raúl
Formula:
C37H36CuN2O5S
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:
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:
-2511.48944649
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
19.8930
41.0720
17.0648
48.7222
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-149.6874
150.9422
-179.7397
139.4130
87.4399
143.6684
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2511.48944650
Eh
Zero-point correction
0.659170
Eh
Thermal correction to Energy
0.701815
Eh
Thermal correction to Enthalpy
0.702760
Eh
Thermal correction to Gibbs Free Energy
0.581441
Eh
Sum of electronic and zero-point Energies
-2510.830277
Eh
Sum of electronic and thermal Energies
-2510.787631
Eh
Sum of electronic and thermal Enthalpies
-2510.786687
Eh
Sum of electronic and thermal Free Energies
-2510.908006
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.6503
21.3443
22.8879
34.7567
38.9485
40.4271
43.5317
50.5922
55.5168
57.7589
69.7957
76.5340
79.4600
84.6253
86.7223
91.9319
98.6875
101.3940
103.9424
119.6188
123.9086
145.8505
154.7851
156.6094
167.4011
169.0820
171.1510
197.9699
208.1182
210.9654
225.8475
229.3297
245.8244
250.2481
256.7934
260.1236
269.9628
275.2721
282.4117
294.5128
295.0690
314.1067
326.4082
334.4655
347.0189
348.6482
355.5397
366.1381
377.7834
379.0358
396.9906
415.2975
417.2720
417.9201
422.0674
435.7745
444.4614
450.7265
454.2699
487.3642
526.1158
527.8537
545.7509
552.0877
582.5939
595.3079
613.9778
622.1838
624.5705
626.9157
631.5229
632.6181
633.8773
649.1370
667.1737
697.6455
701.1643
708.7676
716.9987
717.1122
723.7237
724.6331
737.6450
751.0027
760.9292
767.6552
769.8198
771.9821
785.1139
789.2324
810.0631
817.5930
825.4657
858.3931
864.4935
864.7180
871.6559
908.3350
936.4469
937.2771
937.4435
953.3969
957.7496
961.5084
967.3396
970.3094
979.7579
982.3851
985.5673
989.4621
994.7001
998.5753
1005.2390
1008.4790
1009.5759
1009.9054
1012.0971
1015.0053
1015.5065
1016.9394
1020.3131
1020.7105
1024.9090
1026.5290
1041.8677
1048.4794
1056.5799
1059.8926
1062.8414
1063.5990
1068.5632
1069.8122
1074.2493
1079.1914
1109.3713
1112.7102
1117.8695
1120.2526
1124.6717
1145.9397
1150.0261
1155.9499
1193.7665
1194.3415
1196.7271
1200.4133
1214.1649
1216.7988
1217.8200
1217.9701
1219.6408
1221.6925
1229.9826
1231.2860
1241.2796
1243.2217
1246.2151
1257.7351
1277.7902
1283.0808
1308.3514
1325.7203
1336.8125
1349.8633
1351.5717
1363.4533
1364.5707
1368.7184
1368.8238
1370.9753
1384.6577
1403.3306
1410.3891
1423.7560
1424.5545
1428.6255
1453.1239
1454.8016
1490.2900
1492.5430
1496.3267
1502.9588
1506.0533
1507.8747
1520.8922
1522.5629
1528.4364
1530.7271
1532.7006
1542.6727
1543.1782
1547.0467
1548.1346
1636.5632
1638.7418
1639.0655
1639.4923
1643.9280
1659.2514
1660.1477
1661.9106
1682.7234
1714.6596
2141.2434
3034.9182
3071.9077
3073.5479
3089.9803
3098.4663
3103.7001
3109.1565
3125.2204
3149.2243
3151.0014
3167.0039
3171.3916
3174.3180
3175.4134
3180.8693
3182.7800
3191.9491
3194.4373
3199.0576
3201.3269
3202.4951
3205.7135
3208.9559
3213.8124
3214.5791
3217.1742
3219.5053
3219.9695
3225.1288
3233.4452
3236.4899
3236.7392
3238.2053
3250.6934
3424.2227
3678.7412
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
19.8930
41.0720
17.0648
48.7222
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-149.6873
150.9425
-179.7397
139.4130
87.4399
143.6683
Report data
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